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/rna-d357fc7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-d357fc7c/inputs/seq.fa: 1 curr_seq: _AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx((((((((((....))))))))))_ nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 16, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 39 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/rna-d357fc7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-d357fc7c/inputs/seq.fa: 1 curr_seq: _AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx((((((((((....))))))))))_ nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 16, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 39 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/rna-d357fc7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-d357fc7c/inputs/seq.fa: 1 curr_seq: _AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx((((((((((....))))))))))_ nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 16, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 39 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/rna-d357fc7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-d357fc7c/inputs/seq.fa: 1 curr_seq: _AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx((((((((((....))))))))))_ nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 16, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 39 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/rna-d357fc7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-d357fc7c/inputs/seq.fa: 1 curr_seq: _AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx((((((((((....))))))))))_ nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 16, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 39 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/rna-d357fc7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-d357fc7c/inputs/seq.fa: 1 curr_seq: _AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx((((((((((....))))))))))_ nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 16, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 39 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/rna-d357fc7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-d357fc7c/inputs/seq.fa: 1 curr_seq: _AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx((((((((((....))))))))))_ nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 16, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 39 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/rna-d357fc7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-d357fc7c/inputs/seq.fa: 1 curr_seq: _AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx((((((((((....))))))))))_ nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 16, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 39 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/rna-d357fc7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-d357fc7c/inputs/seq.fa: 1 curr_seq: _AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx((((((((((....))))))))))_ nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 16, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 39 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/rna-d357fc7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-d357fc7c/inputs/seq.fa: 1 curr_seq: _AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUUUGUUUUUUGAACAGGUUCUGAAAAGAACCUGUU 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx((((((((((....))))))))))_ nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 16, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 39 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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: 256.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 256.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561721 (E_RNA) where: Base-Base interactions energy: 1.484 where: short stacking energy: 1.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 411.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 256.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 256.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561721 (E_RNA) where: Base-Base interactions energy: 1.484 where: short stacking energy: 1.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 411.317 (S_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: 256.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 256.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561721 (E_RNA) where: Base-Base interactions energy: 1.484 where: short stacking energy: 1.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 411.317 (S_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: 256.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 256.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561721 (E_RNA) where: Base-Base interactions energy: 1.484 where: short stacking energy: 1.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 411.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 256.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 256.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561721 (E_RNA) where: Base-Base interactions energy: 1.484 where: short stacking energy: 1.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 411.317 (S_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: 256.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 256.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561721 (E_RNA) where: Base-Base interactions energy: 1.484 where: short stacking energy: 1.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 411.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 256.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 256.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561721 (E_RNA) where: Base-Base interactions energy: 1.484 where: short stacking energy: 1.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 411.317 (S_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: 256.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 256.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561721 (E_RNA) where: Base-Base interactions energy: 1.484 where: short stacking energy: 1.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 411.317 (S_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: 256.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 256.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561721 (E_RNA) where: Base-Base interactions energy: 1.484 where: short stacking energy: 1.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 411.317 (S_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: 256.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 256.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561721 (E_RNA) where: Base-Base interactions energy: 1.484 where: short stacking energy: 1.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 411.317 (S_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: -267.907355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.907355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.661882 (E_RNA) where: Base-Base interactions energy: -159.310 where: short stacking energy: -68.355 Base-Backbone interact. energy: -0.749 local terms energy: -112.603016 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -280.653881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.653881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.638671 (E_RNA) where: Base-Base interactions energy: -175.361 where: short stacking energy: -75.591 Base-Backbone interact. energy: 0.679 local terms energy: -109.956520 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -217.046198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.046198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.821308 (E_RNA) where: Base-Base interactions energy: -115.469 where: short stacking energy: -53.125 Base-Backbone interact. energy: -1.337 local terms energy: -107.015168 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -270.351689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.351689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.965988 (E_RNA) where: Base-Base interactions energy: -170.713 where: short stacking energy: -60.583 Base-Backbone interact. energy: -0.444 local terms energy: -99.808609 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.614 (S_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: -281.373460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.373460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.471862 (E_RNA) where: Base-Base interactions energy: -191.786 where: short stacking energy: -82.884 Base-Backbone interact. energy: 0.093 local terms energy: -92.778888 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -271.082639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.082639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.433122 (E_RNA) where: Base-Base interactions energy: -178.887 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.669 local terms energy: -92.876685 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -165.487107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.487107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.534725 (E_RNA) where: Base-Base interactions energy: -96.578 where: short stacking energy: -36.051 Base-Backbone interact. energy: -0.486 local terms energy: -79.471305 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: 1.131 Dist. restrs. and SS energy: 11.048 (S_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: -225.235145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.235145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.857623 (E_RNA) where: Base-Base interactions energy: -132.766 where: short stacking energy: -51.664 Base-Backbone interact. energy: -0.061 local terms energy: -96.030873 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -236.055803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.055803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.522756 (E_RNA) where: Base-Base interactions energy: -146.630 where: short stacking energy: -63.353 Base-Backbone interact. energy: -0.235 local terms energy: -91.657467 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -14.006 Dist. restrs. and SS energy: 2.467 (S_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: -289.917977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.917977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.059465 (E_RNA) where: Base-Base interactions energy: -192.639 where: short stacking energy: -79.059 Base-Backbone interact. energy: 0.574 local terms energy: -97.994459 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.141 (S_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: -276.074254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.074254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.798288 (E_RNA) where: Base-Base interactions energy: -168.635 where: short stacking energy: -64.501 Base-Backbone interact. energy: -1.391 local terms energy: -110.771731 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -319.939973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.939973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.081551 (E_RNA) where: Base-Base interactions energy: -196.066 where: short stacking energy: -87.862 Base-Backbone interact. energy: -0.278 local terms energy: -124.738455 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -236.784426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.784426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.103247 (E_RNA) where: Base-Base interactions energy: -149.389 where: short stacking energy: -55.408 Base-Backbone interact. energy: -0.075 local terms energy: -95.640131 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -14.195 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -323.357131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.357131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.380174 (E_RNA) where: Base-Base interactions energy: -212.867 where: short stacking energy: -79.673 Base-Backbone interact. energy: 0.435 local terms energy: -110.948343 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -267.183639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.183639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.536714 (E_RNA) where: Base-Base interactions energy: -168.252 where: short stacking energy: -67.751 Base-Backbone interact. energy: -0.349 local terms energy: -99.936064 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -281.865871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.865871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.471936 (E_RNA) where: Base-Base interactions energy: -178.701 where: short stacking energy: -68.427 Base-Backbone interact. energy: -0.442 local terms energy: -105.328882 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -213.727894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.727894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.525122 (E_RNA) where: Base-Base interactions energy: -127.999 where: short stacking energy: -54.329 Base-Backbone interact. energy: -0.223 local terms energy: -94.303585 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -0.365 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -303.654036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.654036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.206612 (E_RNA) where: Base-Base interactions energy: -195.472 where: short stacking energy: -76.573 Base-Backbone interact. energy: -1.067 local terms energy: -107.667660 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.553 (S_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: -240.198241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.198241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.681780 (E_RNA) where: Base-Base interactions energy: -149.360 where: short stacking energy: -60.242 Base-Backbone interact. energy: -0.816 local terms energy: -95.505145 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -314.834140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.834140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.262490 (E_RNA) where: Base-Base interactions energy: -198.708 where: short stacking energy: -80.785 Base-Backbone interact. energy: -1.090 local terms energy: -115.464706 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -364.291690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.291690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.388519 (E_RNA) where: Base-Base interactions energy: -228.996 where: short stacking energy: -101.162 Base-Backbone interact. energy: 0.128 local terms energy: -135.521039 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.097 (S_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: -282.487415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.487415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.480865 (E_RNA) where: Base-Base interactions energy: -170.647 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.015 local terms energy: -115.818925 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -340.957954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.957954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.257934 (E_RNA) where: Base-Base interactions energy: -218.182 where: short stacking energy: -92.812 Base-Backbone interact. energy: -1.253 local terms energy: -121.822676 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -268.362303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.362303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.717973 (E_RNA) where: Base-Base interactions energy: -174.900 where: short stacking energy: -70.755 Base-Backbone interact. energy: -1.323 local terms energy: -94.494925 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -295.010162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.010162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.051799 (E_RNA) where: Base-Base interactions energy: -188.976 where: short stacking energy: -76.834 Base-Backbone interact. energy: -0.721 local terms energy: -106.354827 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -266.341011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.341011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.686297 (E_RNA) where: Base-Base interactions energy: -160.560 where: short stacking energy: -71.890 Base-Backbone interact. energy: -0.804 local terms energy: -107.322447 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -315.257871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.257871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.281027 (E_RNA) where: Base-Base interactions energy: -208.860 where: short stacking energy: -82.331 Base-Backbone interact. energy: -0.826 local terms energy: -105.594987 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. 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: -320.037502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.037502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.642675 (E_RNA) where: Base-Base interactions energy: -201.047 where: short stacking energy: -85.944 Base-Backbone interact. energy: -1.050 local terms energy: -118.545230 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -312.908252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.908252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.659044 (E_RNA) where: Base-Base interactions energy: -195.361 where: short stacking energy: -75.086 Base-Backbone interact. energy: -0.198 local terms energy: -118.100389 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -19.369 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -301.063044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.063044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.446169 (E_RNA) where: Base-Base interactions energy: -188.373 where: short stacking energy: -69.782 Base-Backbone interact. energy: 1.449 local terms energy: -114.522586 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -368.839382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.839382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.857503 (E_RNA) where: Base-Base interactions energy: -232.607 where: short stacking energy: -94.279 Base-Backbone interact. energy: -0.613 local terms energy: -135.637091 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -356.939780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.939780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.542228 (E_RNA) where: Base-Base interactions energy: -234.253 where: short stacking energy: -98.651 Base-Backbone interact. energy: -0.414 local terms energy: -122.874648 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.602 (S_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: -257.496747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.496747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.197377 (E_RNA) where: Base-Base interactions energy: -151.251 where: short stacking energy: -57.098 Base-Backbone interact. energy: -0.017 local terms energy: -109.929920 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 3.701 (S_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: 5 Temperature: 1.050000 Total energy: -319.797370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.797370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.495861 (E_RNA) where: Base-Base interactions energy: -197.533 where: short stacking energy: -94.393 Base-Backbone interact. energy: -1.501 local terms energy: -122.461768 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -291.231139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.231139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.372789 (E_RNA) where: Base-Base interactions energy: -185.791 where: short stacking energy: -75.673 Base-Backbone interact. energy: -0.355 local terms energy: -106.226909 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -348.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.842634 (E_RNA) where: Base-Base interactions energy: -217.317 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.826 local terms energy: -130.699200 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -276.793185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.793185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.469673 (E_RNA) where: Base-Base interactions energy: -191.558 where: short stacking energy: -75.148 Base-Backbone interact. energy: -0.699 local terms energy: -85.213206 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.676 (S_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: -314.767126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.767126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.854053 (E_RNA) where: Base-Base interactions energy: -198.590 where: short stacking energy: -85.516 Base-Backbone interact. energy: -0.116 local terms energy: -116.147586 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -303.885043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.885043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.605955 (E_RNA) where: Base-Base interactions energy: -193.486 where: short stacking energy: -83.594 Base-Backbone interact. energy: -0.016 local terms energy: -111.104012 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.721 (S_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: -311.434560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.434560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.561274 (E_RNA) where: Base-Base interactions energy: -199.748 where: short stacking energy: -82.391 Base-Backbone interact. energy: -0.288 local terms energy: -111.525104 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -375.357531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.357531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.771243 (E_RNA) where: Base-Base interactions energy: -238.608 where: short stacking energy: -103.049 Base-Backbone interact. energy: -0.376 local terms energy: -136.787122 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -353.606220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.606220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.747930 (E_RNA) where: Base-Base interactions energy: -225.143 where: short stacking energy: -103.011 Base-Backbone interact. energy: -0.178 local terms energy: -128.427062 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -339.452662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.452662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.941521 (E_RNA) where: Base-Base interactions energy: -214.502 where: short stacking energy: -94.960 Base-Backbone interact. energy: -1.296 local terms energy: -124.143026 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -252.897803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.897803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.883751 (E_RNA) where: Base-Base interactions energy: -159.968 where: short stacking energy: -44.238 Base-Backbone interact. energy: -1.955 local terms energy: -92.960745 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -341.130669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.130669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.355421 (E_RNA) where: Base-Base interactions energy: -214.728 where: short stacking energy: -89.757 Base-Backbone interact. energy: -1.036 local terms energy: -125.591331 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.225 (S_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: -289.271642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.271642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.535220 (E_RNA) where: Base-Base interactions energy: -190.089 where: short stacking energy: -68.698 Base-Backbone interact. energy: -0.670 local terms energy: -99.776106 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -11.856 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -328.945162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.945162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.961243 (E_RNA) where: Base-Base interactions energy: -212.950 where: short stacking energy: -84.616 Base-Backbone interact. energy: -0.734 local terms energy: -115.277528 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -291.222069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.222069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.986035 (E_RNA) where: Base-Base interactions energy: -185.499 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.028 local terms energy: -106.459286 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -322.226416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.226416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.321565 (E_RNA) where: Base-Base interactions energy: -219.762 where: short stacking energy: -94.547 Base-Backbone interact. energy: -1.000 local terms energy: -101.560012 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.095 (S_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: -308.489091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.489091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.696626 (E_RNA) where: Base-Base interactions energy: -205.814 where: short stacking energy: -86.134 Base-Backbone interact. energy: -0.643 local terms energy: -102.239694 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.208 (S_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: -385.381367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.381367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.408927 (E_RNA) where: Base-Base interactions energy: -241.842 where: short stacking energy: -109.660 Base-Backbone interact. energy: -1.286 local terms energy: -142.281002 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -363.451974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.451974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.557758 (E_RNA) where: Base-Base interactions energy: -239.318 where: short stacking energy: -103.491 Base-Backbone interact. energy: 1.065 local terms energy: -125.304040 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -361.358987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.358987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.007915 (E_RNA) where: Base-Base interactions energy: -235.853 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.125 local terms energy: -126.030067 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -350.008140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.008140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.245612 (E_RNA) where: Base-Base interactions energy: -208.694 where: short stacking energy: -83.005 Base-Backbone interact. energy: 0.017 local terms energy: -141.568242 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -241.697110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.697110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.772419 (E_RNA) where: Base-Base interactions energy: -146.496 where: short stacking energy: -62.522 Base-Backbone interact. energy: -0.398 local terms energy: -98.877983 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -338.356067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.356067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.655084 (E_RNA) where: Base-Base interactions energy: -227.623 where: short stacking energy: -105.928 Base-Backbone interact. energy: -0.509 local terms energy: -110.523065 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.299 (S_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: -273.626930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.626930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.156152 (E_RNA) where: Base-Base interactions energy: -163.905 where: short stacking energy: -67.515 Base-Backbone interact. energy: 0.500 local terms energy: -112.751336 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -324.489277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.489277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.906409 (E_RNA) where: Base-Base interactions energy: -205.600 where: short stacking energy: -92.525 Base-Backbone interact. energy: -0.005 local terms energy: -119.300975 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.417 (S_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: 7 Temperature: 1.300000 Total energy: -302.409102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.409102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.671778 (E_RNA) where: Base-Base interactions energy: -201.252 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.355 local terms energy: -101.064848 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.263 (S_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: -300.397263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.397263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.077400 (E_RNA) where: Base-Base interactions energy: -191.671 where: short stacking energy: -78.953 Base-Backbone interact. energy: -0.218 local terms energy: -109.189136 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -364.497700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.497700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.741879 (E_RNA) where: Base-Base interactions energy: -229.982 where: short stacking energy: -101.608 Base-Backbone interact. energy: -0.376 local terms energy: -134.384084 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.244 (S_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: 8 Temperature: 0.950000 Total energy: -360.179246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.179246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.353645 (E_RNA) where: Base-Base interactions energy: -235.093 where: short stacking energy: -103.859 Base-Backbone interact. energy: 0.088 local terms energy: -125.348924 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -347.970094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.970094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.021567 (E_RNA) where: Base-Base interactions energy: -226.694 where: short stacking energy: -95.561 Base-Backbone interact. energy: -1.117 local terms energy: -120.210816 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -343.803717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.803717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.929075 (E_RNA) where: Base-Base interactions energy: -224.107 where: short stacking energy: -90.928 Base-Backbone interact. energy: -0.310 local terms energy: -119.511757 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. 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: -337.977990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.977990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.172315 (E_RNA) where: Base-Base interactions energy: -221.157 where: short stacking energy: -101.970 Base-Backbone interact. energy: -0.062 local terms energy: -116.952953 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -224.966335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.966335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.582657 (E_RNA) where: Base-Base interactions energy: -140.087 where: short stacking energy: -61.800 Base-Backbone interact. energy: -3.675 local terms energy: -87.820597 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 6.616 (S_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: -321.465304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.465304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.652099 (E_RNA) where: Base-Base interactions energy: -213.151 where: short stacking energy: -91.012 Base-Backbone interact. energy: -0.492 local terms energy: -108.009144 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.187 (S_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: -275.980864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.980864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.202977 (E_RNA) where: Base-Base interactions energy: -174.386 where: short stacking energy: -67.430 Base-Backbone interact. energy: -0.947 local terms energy: -101.869939 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -316.508169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.508169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.634201 (E_RNA) where: Base-Base interactions energy: -205.331 where: short stacking energy: -84.581 Base-Backbone interact. energy: -0.243 local terms energy: -111.060373 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -298.167805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.167805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.336845 (E_RNA) where: Base-Base interactions energy: -197.561 where: short stacking energy: -79.086 Base-Backbone interact. energy: -0.602 local terms energy: -100.174135 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -372.724309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.724309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.845779 (E_RNA) where: Base-Base interactions energy: -235.617 where: short stacking energy: -103.828 Base-Backbone interact. energy: -0.763 local terms energy: -136.465025 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -368.355601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.355601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.410665 (E_RNA) where: Base-Base interactions energy: -226.664 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.707 local terms energy: -141.039626 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.055 (S_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: 9 Temperature: 1.000000 Total energy: -349.198117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.198117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.449801 (E_RNA) where: Base-Base interactions energy: -213.800 where: short stacking energy: -91.521 Base-Backbone interact. energy: -1.004 local terms energy: -134.645634 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -351.232638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.232638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.422349 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -94.997 Base-Backbone interact. energy: -0.615 local terms energy: -123.065286 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -339.023293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.023293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.189246 (E_RNA) where: Base-Base interactions energy: -224.878 where: short stacking energy: -95.838 Base-Backbone interact. energy: -0.174 local terms energy: -114.136418 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.166 (S_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: -329.658392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.658392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.720962 (E_RNA) where: Base-Base interactions energy: -219.139 where: short stacking energy: -88.931 Base-Backbone interact. energy: -2.178 local terms energy: -108.403886 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -237.176625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.176625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.139121 (E_RNA) where: Base-Base interactions energy: -144.763 where: short stacking energy: -46.973 Base-Backbone interact. energy: -1.489 local terms energy: -91.886304 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. 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: -324.879248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.879248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.982918 (E_RNA) where: Base-Base interactions energy: -210.843 where: short stacking energy: -81.287 Base-Backbone interact. energy: -1.560 local terms energy: -112.580313 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.104 (S_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: -269.488651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.488651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.329955 (E_RNA) where: Base-Base interactions energy: -174.246 where: short stacking energy: -73.997 Base-Backbone interact. energy: 0.479 local terms energy: -97.562946 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -310.298700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.298700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.557513 (E_RNA) where: Base-Base interactions energy: -202.078 where: short stacking energy: -86.458 Base-Backbone interact. energy: -0.016 local terms energy: -108.463920 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -375.985805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.985805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.038572 (E_RNA) where: Base-Base interactions energy: -237.154 where: short stacking energy: -108.614 Base-Backbone interact. energy: -0.124 local terms energy: -138.760708 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -356.793362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.793362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.860471 (E_RNA) where: Base-Base interactions energy: -216.717 where: short stacking energy: -94.934 Base-Backbone interact. energy: -0.128 local terms energy: -140.015534 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -343.411143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.411143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.412484 (E_RNA) where: Base-Base interactions energy: -211.162 where: short stacking energy: -85.055 Base-Backbone interact. energy: -3.000 local terms energy: -129.250972 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.001 (S_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: 10 Temperature: 1.050000 Total energy: -348.839971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.839971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.222646 (E_RNA) where: Base-Base interactions energy: -218.524 where: short stacking energy: -98.737 Base-Backbone interact. energy: -0.225 local terms energy: -130.474464 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -337.944870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.944870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.976677 (E_RNA) where: Base-Base interactions energy: -222.717 where: short stacking energy: -88.854 Base-Backbone interact. energy: -0.779 local terms energy: -114.481088 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -329.254464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.254464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.280461 (E_RNA) where: Base-Base interactions energy: -203.258 where: short stacking energy: -83.373 Base-Backbone interact. energy: -0.587 local terms energy: -125.436019 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -335.090653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.090653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.187319 (E_RNA) where: Base-Base interactions energy: -215.265 where: short stacking energy: -86.736 Base-Backbone interact. energy: -0.265 local terms energy: -119.657496 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -266.203779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.203779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.824404 (E_RNA) where: Base-Base interactions energy: -163.908 where: short stacking energy: -61.470 Base-Backbone interact. energy: -0.565 local terms energy: -102.351320 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.621 (S_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: 10 Temperature: 1.300000 Total energy: -318.557259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.557259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.067304 (E_RNA) where: Base-Base interactions energy: -205.673 where: short stacking energy: -85.400 Base-Backbone interact. energy: -0.313 local terms energy: -113.080569 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -315.948802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.948802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.989625 (E_RNA) where: Base-Base interactions energy: -207.027 where: short stacking energy: -89.685 Base-Backbone interact. energy: -0.171 local terms energy: -108.791825 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -371.239982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.239982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.337840 (E_RNA) where: Base-Base interactions energy: -231.042 where: short stacking energy: -110.371 Base-Backbone interact. energy: -0.138 local terms energy: -140.158109 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -364.246987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.246987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.346498 (E_RNA) where: Base-Base interactions energy: -240.325 where: short stacking energy: -106.589 Base-Backbone interact. energy: -0.749 local terms energy: -123.272362 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -352.450611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.450611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.561595 (E_RNA) where: Base-Base interactions energy: -226.963 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.370 local terms energy: -125.228417 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.111 (S_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: -349.656523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.656523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.392893 (E_RNA) where: Base-Base interactions energy: -221.929 where: short stacking energy: -93.936 Base-Backbone interact. energy: 0.433 local terms energy: -128.896443 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.736 (S_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: 11 Temperature: 1.100000 Total energy: -339.053472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.053472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.135199 (E_RNA) where: Base-Base interactions energy: -212.207 where: short stacking energy: -84.117 Base-Backbone interact. energy: 0.213 local terms energy: -127.141091 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -327.697251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.697251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.780306 (E_RNA) where: Base-Base interactions energy: -213.329 where: short stacking energy: -95.187 Base-Backbone interact. energy: -0.088 local terms energy: -114.363967 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.083 (S_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: 11 Temperature: 1.200000 Total energy: -323.466862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.466862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.477998 (E_RNA) where: Base-Base interactions energy: -203.498 where: short stacking energy: -82.436 Base-Backbone interact. energy: -1.931 local terms energy: -118.048452 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -306.656355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.656355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.789198 (E_RNA) where: Base-Base interactions energy: -198.620 where: short stacking energy: -83.043 Base-Backbone interact. energy: -0.267 local terms energy: -107.901607 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -318.244042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.244042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.710482 (E_RNA) where: Base-Base interactions energy: -191.613 where: short stacking energy: -85.300 Base-Backbone interact. energy: -0.245 local terms energy: -126.852589 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.466 (S_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: -300.017001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.017001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.264021 (E_RNA) where: Base-Base interactions energy: -196.823 where: short stacking energy: -80.558 Base-Backbone interact. energy: -0.116 local terms energy: -103.324523 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -364.145758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.145758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.677411 (E_RNA) where: Base-Base interactions energy: -225.895 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.598 local terms energy: -138.184448 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -358.708715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.708715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.896186 (E_RNA) where: Base-Base interactions energy: -226.398 where: short stacking energy: -97.300 Base-Backbone interact. energy: -1.143 local terms energy: -131.355302 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.187 (S_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: -356.288378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.288378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.441221 (E_RNA) where: Base-Base interactions energy: -234.507 where: short stacking energy: -102.790 Base-Backbone interact. energy: -0.152 local terms energy: -121.782526 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -347.545899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.545899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.762963 (E_RNA) where: Base-Base interactions energy: -225.556 where: short stacking energy: -100.138 Base-Backbone interact. energy: -1.757 local terms energy: -120.449717 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.217 (S_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: 12 Temperature: 1.100000 Total energy: -349.287902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.287902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.408557 (E_RNA) where: Base-Base interactions energy: -226.390 where: short stacking energy: -98.646 Base-Backbone interact. energy: -2.375 local terms energy: -120.643014 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -328.355727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.355727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.650822 (E_RNA) where: Base-Base interactions energy: -218.266 where: short stacking energy: -98.468 Base-Backbone interact. energy: -0.078 local terms energy: -110.306929 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.295 (S_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: 12 Temperature: 1.200000 Total energy: -324.786695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.786695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.899094 (E_RNA) where: Base-Base interactions energy: -213.212 where: short stacking energy: -87.917 Base-Backbone interact. energy: 0.627 local terms energy: -112.313420 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -21.286 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -325.207335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.207335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.306779 (E_RNA) where: Base-Base interactions energy: -210.636 where: short stacking energy: -94.749 Base-Backbone interact. energy: 2.835 local terms energy: -117.505668 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -313.209028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.209028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.214206 (E_RNA) where: Base-Base interactions energy: -214.066 where: short stacking energy: -88.997 Base-Backbone interact. energy: -1.244 local terms energy: -97.904634 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.005 (S_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: -295.737011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.737011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.006805 (E_RNA) where: Base-Base interactions energy: -196.968 where: short stacking energy: -74.946 Base-Backbone interact. energy: -0.214 local terms energy: -98.824723 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 0.270 (S_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: 13 Temperature: 0.900000 Total energy: -374.624834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.624834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.798243 (E_RNA) where: Base-Base interactions energy: -237.588 where: short stacking energy: -107.379 Base-Backbone interact. energy: 0.257 local terms energy: -137.467283 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -357.379342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.379342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.513618 (E_RNA) where: Base-Base interactions energy: -229.429 where: short stacking energy: -96.070 Base-Backbone interact. energy: 0.297 local terms energy: -128.381675 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -351.188727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.188727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.472389 (E_RNA) where: Base-Base interactions energy: -224.246 where: short stacking energy: -92.891 Base-Backbone interact. energy: -0.504 local terms energy: -126.721895 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.284 (S_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: 13 Temperature: 1.050000 Total energy: -334.142125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.142125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.421757 (E_RNA) where: Base-Base interactions energy: -214.844 where: short stacking energy: -94.935 Base-Backbone interact. energy: 1.693 local terms energy: -121.270987 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -344.382882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.382882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.653845 (E_RNA) where: Base-Base interactions energy: -220.708 where: short stacking energy: -96.612 Base-Backbone interact. energy: -0.682 local terms energy: -123.264234 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -344.667459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.667459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.728118 (E_RNA) where: Base-Base interactions energy: -222.957 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.154 local terms energy: -121.617171 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.061 (S_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: -315.804756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.804756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.958680 (E_RNA) where: Base-Base interactions energy: -215.546 where: short stacking energy: -89.080 Base-Backbone interact. energy: -1.069 local terms energy: -99.343709 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -319.236982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.236982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.494872 (E_RNA) where: Base-Base interactions energy: -207.051 where: short stacking energy: -81.765 Base-Backbone interact. energy: -0.103 local terms energy: -112.340465 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.258 (S_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: 13 Temperature: 1.300000 Total energy: -322.745914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.745914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.834633 (E_RNA) where: Base-Base interactions energy: -205.395 where: short stacking energy: -93.616 Base-Backbone interact. energy: -0.161 local terms energy: -117.278239 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -307.478164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.478164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.654881 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -84.140 Base-Backbone interact. energy: -0.220 local terms energy: -108.799758 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -368.217357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.217357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.262819 (E_RNA) where: Base-Base interactions energy: -238.073 where: short stacking energy: -105.573 Base-Backbone interact. energy: -0.607 local terms energy: -129.583059 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -358.782537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.782537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.956965 (E_RNA) where: Base-Base interactions energy: -223.990 where: short stacking energy: -93.661 Base-Backbone interact. energy: -1.253 local terms energy: -133.713377 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -352.807374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.807374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.900963 (E_RNA) where: Base-Base interactions energy: -226.230 where: short stacking energy: -95.202 Base-Backbone interact. energy: -0.415 local terms energy: -126.256567 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.094 (S_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: 14 Temperature: 1.050000 Total energy: -343.703267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.703267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.733102 (E_RNA) where: Base-Base interactions energy: -212.449 where: short stacking energy: -86.876 Base-Backbone interact. energy: -0.085 local terms energy: -131.199228 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -345.874752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.874752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.330597 (E_RNA) where: Base-Base interactions energy: -221.330 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.739 local terms energy: -124.262201 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -328.383291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.383291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.560255 (E_RNA) where: Base-Base interactions energy: -220.714 where: short stacking energy: -82.814 Base-Backbone interact. energy: -0.288 local terms energy: -107.557995 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -325.636986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.636986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.114483 (E_RNA) where: Base-Base interactions energy: -208.687 where: short stacking energy: -90.447 Base-Backbone interact. energy: -0.886 local terms energy: -116.541277 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -332.613346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.613346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.645516 (E_RNA) where: Base-Base interactions energy: -207.502 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.533 local terms energy: -124.611188 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -319.122158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.122158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.338566 (E_RNA) where: Base-Base interactions energy: -212.816 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.771 local terms energy: -105.752156 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.216 (S_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: -301.689087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.689087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.205257 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -90.091 Base-Backbone interact. energy: -0.402 local terms energy: -93.307621 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -371.145754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.145754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.180761 (E_RNA) where: Base-Base interactions energy: -231.625 where: short stacking energy: -101.102 Base-Backbone interact. energy: -0.226 local terms energy: -139.330289 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -363.147494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.147494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.292534 (E_RNA) where: Base-Base interactions energy: -233.355 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.548 local terms energy: -129.389960 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -356.774968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.774968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.774968 (E_RNA) where: Base-Base interactions energy: -231.003 where: short stacking energy: -99.412 Base-Backbone interact. energy: -1.325 local terms energy: -124.447267 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -22.927 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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -354.088691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.088691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.246723 (E_RNA) where: Base-Base interactions energy: -224.244 where: short stacking energy: -98.540 Base-Backbone interact. energy: -0.241 local terms energy: -129.761093 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.158 (S_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: 15 Temperature: 1.100000 Total energy: -341.490838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.490838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.131682 (E_RNA) where: Base-Base interactions energy: -218.644 where: short stacking energy: -89.847 Base-Backbone interact. energy: 0.046 local terms energy: -123.533197 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 0.641 (S_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: 15 Temperature: 1.150000 Total energy: -341.818067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.818067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.962135 (E_RNA) where: Base-Base interactions energy: -221.694 where: short stacking energy: -99.503 Base-Backbone interact. energy: -0.964 local terms energy: -119.303892 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -340.895436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.895436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.954377 (E_RNA) where: Base-Base interactions energy: -221.271 where: short stacking energy: -96.251 Base-Backbone interact. energy: -0.251 local terms energy: -119.432324 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -313.490026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.490026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.019396 (E_RNA) where: Base-Base interactions energy: -203.934 where: short stacking energy: -90.512 Base-Backbone interact. energy: -0.025 local terms energy: -110.059852 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.529 (S_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: 15 Temperature: 1.300000 Total energy: -311.937965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.937965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.210256 (E_RNA) where: Base-Base interactions energy: -200.128 where: short stacking energy: -85.734 Base-Backbone interact. energy: 1.543 local terms energy: -113.625264 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -301.434412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.434412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.473125 (E_RNA) where: Base-Base interactions energy: -200.891 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.369 local terms energy: -100.212971 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.039 (S_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: 16 Temperature: 0.900000 Total energy: -373.290704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.290704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.473462 (E_RNA) where: Base-Base interactions energy: -234.367 where: short stacking energy: -104.726 Base-Backbone interact. energy: -1.086 local terms energy: -138.020422 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -366.997036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.997036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.103369 (E_RNA) where: Base-Base interactions energy: -231.157 where: short stacking energy: -102.656 Base-Backbone interact. energy: -0.953 local terms energy: -134.993747 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -357.099820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.099820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.165801 (E_RNA) where: Base-Base interactions energy: -225.214 where: short stacking energy: -96.449 Base-Backbone interact. energy: -1.091 local terms energy: -130.861186 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.066 (S_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: 16 Temperature: 1.050000 Total energy: -350.972951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.972951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.105697 (E_RNA) where: Base-Base interactions energy: -224.327 where: short stacking energy: -99.626 Base-Backbone interact. energy: 0.419 local terms energy: -127.197928 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -342.887359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.887359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.080263 (E_RNA) where: Base-Base interactions energy: -220.361 where: short stacking energy: -92.815 Base-Backbone interact. energy: -0.961 local terms energy: -121.757603 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -332.246157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.246157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.281682 (E_RNA) where: Base-Base interactions energy: -208.911 where: short stacking energy: -86.416 Base-Backbone interact. energy: -0.125 local terms energy: -123.245711 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -323.342645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.342645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.628391 (E_RNA) where: Base-Base interactions energy: -207.068 where: short stacking energy: -89.295 Base-Backbone interact. energy: -0.360 local terms energy: -116.199459 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -325.442234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.442234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.795718 (E_RNA) where: Base-Base interactions energy: -210.555 where: short stacking energy: -86.762 Base-Backbone interact. energy: -0.223 local terms energy: -115.017953 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.353 (S_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: -305.962843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.962843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.459720 (E_RNA) where: Base-Base interactions energy: -201.271 where: short stacking energy: -84.256 Base-Backbone interact. energy: -0.775 local terms energy: -104.414243 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.497 (S_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: 16 Temperature: 1.350000 Total energy: -312.629343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.629343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.591723 (E_RNA) where: Base-Base interactions energy: -207.240 where: short stacking energy: -83.439 Base-Backbone interact. energy: 0.275 local terms energy: -106.626039 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 0.962 (S_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: 17 Temperature: 0.900000 Total energy: -375.485706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.485706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.619773 (E_RNA) where: Base-Base interactions energy: -235.104 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.279 local terms energy: -140.236392 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -372.459459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.459459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.764832 (E_RNA) where: Base-Base interactions energy: -228.646 where: short stacking energy: -100.360 Base-Backbone interact. energy: -0.030 local terms energy: -144.088913 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -354.752314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.752314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.853117 (E_RNA) where: Base-Base interactions energy: -228.213 where: short stacking energy: -96.639 Base-Backbone interact. energy: 0.592 local terms energy: -127.231969 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -351.968208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.968208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.035161 (E_RNA) where: Base-Base interactions energy: -223.482 where: short stacking energy: -96.529 Base-Backbone interact. energy: -1.517 local terms energy: -127.037065 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -346.748686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.748686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.941369 (E_RNA) where: Base-Base interactions energy: -220.827 where: short stacking energy: -99.216 Base-Backbone interact. energy: -1.558 local terms energy: -124.556686 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.193 (S_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: 17 Temperature: 1.150000 Total energy: -333.219692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.219692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.483141 (E_RNA) where: Base-Base interactions energy: -205.747 where: short stacking energy: -82.468 Base-Backbone interact. energy: 0.164 local terms energy: -127.900055 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.263 (S_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: 17 Temperature: 1.200000 Total energy: -317.948286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.948286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.223107 (E_RNA) where: Base-Base interactions energy: -202.419 where: short stacking energy: -88.096 Base-Backbone interact. energy: -0.115 local terms energy: -115.688959 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.275 (S_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: -318.305560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.305560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.513381 (E_RNA) where: Base-Base interactions energy: -203.000 where: short stacking energy: -77.104 Base-Backbone interact. energy: 0.535 local terms energy: -116.048277 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.208 (S_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: 17 Temperature: 1.300000 Total energy: -315.951620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.951620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.042725 (E_RNA) where: Base-Base interactions energy: -213.089 where: short stacking energy: -90.102 Base-Backbone interact. energy: 1.014 local terms energy: -103.967341 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.091 (S_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: 17 Temperature: 1.350000 Total energy: -308.382548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.382548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.781091 (E_RNA) where: Base-Base interactions energy: -207.214 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.435 local terms energy: -101.132204 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -381.315285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.315285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.642087 (E_RNA) where: Base-Base interactions energy: -243.396 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.692 local terms energy: -137.553930 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -365.178165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.178165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.234508 (E_RNA) where: Base-Base interactions energy: -227.026 where: short stacking energy: -102.969 Base-Backbone interact. energy: -0.121 local terms energy: -138.087187 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -349.263900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.263900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.627305 (E_RNA) where: Base-Base interactions energy: -225.685 where: short stacking energy: -105.484 Base-Backbone interact. energy: 0.653 local terms energy: -124.594837 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -339.597337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.597337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.672140 (E_RNA) where: Base-Base interactions energy: -218.364 where: short stacking energy: -82.709 Base-Backbone interact. energy: -0.387 local terms energy: -120.921086 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -331.689616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.689616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.071793 (E_RNA) where: Base-Base interactions energy: -210.907 where: short stacking energy: -87.483 Base-Backbone interact. energy: 0.139 local terms energy: -121.303925 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -330.787848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.787848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.947634 (E_RNA) where: Base-Base interactions energy: -212.582 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.182 local terms energy: -118.184350 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.160 (S_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: 18 Temperature: 1.200000 Total energy: -330.182169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.182169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.578881 (E_RNA) where: Base-Base interactions energy: -207.782 where: short stacking energy: -85.296 Base-Backbone interact. energy: -0.420 local terms energy: -122.376896 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -319.768981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.768981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.735126 (E_RNA) where: Base-Base interactions energy: -212.199 where: short stacking energy: -93.694 Base-Backbone interact. energy: 0.005 local terms energy: -108.540817 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -302.300410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.300410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.429611 (E_RNA) where: Base-Base interactions energy: -200.285 where: short stacking energy: -79.269 Base-Backbone interact. energy: -0.195 local terms energy: -101.949454 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.129 (S_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: 18 Temperature: 1.350000 Total energy: -292.907699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.907699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.403657 (E_RNA) where: Base-Base interactions energy: -203.528 where: short stacking energy: -90.568 Base-Backbone interact. energy: -0.157 local terms energy: -89.719166 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -381.118173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.118173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.178447 (E_RNA) where: Base-Base interactions energy: -241.693 where: short stacking energy: -108.360 Base-Backbone interact. energy: -0.771 local terms energy: -138.714978 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -365.321154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.321154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.565466 (E_RNA) where: Base-Base interactions energy: -244.761 where: short stacking energy: -114.535 Base-Backbone interact. energy: -0.005 local terms energy: -120.799587 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -355.487127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.487127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.035315 (E_RNA) where: Base-Base interactions energy: -222.326 where: short stacking energy: -97.089 Base-Backbone interact. energy: -1.081 local terms energy: -132.628372 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -343.873310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.873310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.029769 (E_RNA) where: Base-Base interactions energy: -220.894 where: short stacking energy: -93.455 Base-Backbone interact. energy: -1.119 local terms energy: -122.016655 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -341.085010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.085010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.527191 (E_RNA) where: Base-Base interactions energy: -216.868 where: short stacking energy: -93.659 Base-Backbone interact. energy: -0.163 local terms energy: -124.496344 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -339.302659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.302659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.437568 (E_RNA) where: Base-Base interactions energy: -219.451 where: short stacking energy: -90.307 Base-Backbone interact. energy: -1.061 local terms energy: -118.925240 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -322.925775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.925775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.200328 (E_RNA) where: Base-Base interactions energy: -213.613 where: short stacking energy: -82.317 Base-Backbone interact. energy: -2.091 local terms energy: -107.496941 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -309.172510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.172510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.442603 (E_RNA) where: Base-Base interactions energy: -200.918 where: short stacking energy: -76.211 Base-Backbone interact. energy: -0.260 local terms energy: -108.264828 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -319.993275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.993275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.250784 (E_RNA) where: Base-Base interactions energy: -206.414 where: short stacking energy: -85.892 Base-Backbone interact. energy: -0.177 local terms energy: -113.659838 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -304.288970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.288970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.439433 (E_RNA) where: Base-Base interactions energy: -201.232 where: short stacking energy: -87.154 Base-Backbone interact. energy: -0.820 local terms energy: -102.387519 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -373.664091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.664091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.711732 (E_RNA) where: Base-Base interactions energy: -234.668 where: short stacking energy: -108.219 Base-Backbone interact. energy: -2.006 local terms energy: -137.037708 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.048 (S_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: 20 Temperature: 0.950000 Total energy: -374.571904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.571904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.684475 (E_RNA) where: Base-Base interactions energy: -233.633 where: short stacking energy: -103.203 Base-Backbone interact. energy: -0.782 local terms energy: -140.269571 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -349.055163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.055163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.281529 (E_RNA) where: Base-Base interactions energy: -218.110 where: short stacking energy: -95.157 Base-Backbone interact. energy: -0.103 local terms energy: -131.069059 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -353.226315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.226315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.937680 (E_RNA) where: Base-Base interactions energy: -224.597 where: short stacking energy: -100.595 Base-Backbone interact. energy: -0.569 local terms energy: -128.770979 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -336.864598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.864598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.156077 (E_RNA) where: Base-Base interactions energy: -216.017 where: short stacking energy: -89.215 Base-Backbone interact. energy: -0.255 local terms energy: -120.884320 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.291 (S_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: 20 Temperature: 1.150000 Total energy: -329.356335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.356335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.392050 (E_RNA) where: Base-Base interactions energy: -210.983 where: short stacking energy: -91.311 Base-Backbone interact. energy: -1.708 local terms energy: -116.700994 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 0.036 (S_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: 20 Temperature: 1.200000 Total energy: -325.932664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.932664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.182298 (E_RNA) where: Base-Base interactions energy: -219.086 where: short stacking energy: -92.142 Base-Backbone interact. energy: -0.013 local terms energy: -107.083268 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -314.562926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.562926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.849319 (E_RNA) where: Base-Base interactions energy: -211.950 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.910 local terms energy: -101.988707 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -303.954262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.954262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.460846 (E_RNA) where: Base-Base interactions energy: -193.553 where: short stacking energy: -83.743 Base-Backbone interact. energy: -0.487 local terms energy: -110.420766 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -311.034542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.034542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.325039 (E_RNA) where: Base-Base interactions energy: -197.181 where: short stacking energy: -77.589 Base-Backbone interact. energy: 0.546 local terms energy: -114.689746 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -372.854840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.854840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.911593 (E_RNA) where: Base-Base interactions energy: -229.507 where: short stacking energy: -105.905 Base-Backbone interact. energy: -2.079 local terms energy: -141.325713 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -363.571077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.571077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.693168 (E_RNA) where: Base-Base interactions energy: -232.046 where: short stacking energy: -111.670 Base-Backbone interact. energy: -0.465 local terms energy: -131.182650 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -360.405449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.405449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.559945 (E_RNA) where: Base-Base interactions energy: -224.392 where: short stacking energy: -101.860 Base-Backbone interact. energy: -1.493 local terms energy: -134.675377 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -347.518389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.518389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.894780 (E_RNA) where: Base-Base interactions energy: -225.268 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.025 local terms energy: -122.601253 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.376 (S_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: -342.209031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.209031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.420680 (E_RNA) where: Base-Base interactions energy: -229.250 where: short stacking energy: -98.946 Base-Backbone interact. energy: -1.614 local terms energy: -111.556627 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -340.185635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.185635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.283097 (E_RNA) where: Base-Base interactions energy: -222.747 where: short stacking energy: -94.406 Base-Backbone interact. energy: -1.704 local terms energy: -115.831905 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -325.368891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.368891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.594510 (E_RNA) where: Base-Base interactions energy: -214.094 where: short stacking energy: -88.708 Base-Backbone interact. energy: -1.121 local terms energy: -110.379674 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.226 (S_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: 21 Temperature: 1.250000 Total energy: -334.463069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.463069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.587243 (E_RNA) where: Base-Base interactions energy: -224.482 where: short stacking energy: -99.446 Base-Backbone interact. energy: 2.107 local terms energy: -112.211471 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -307.753697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.753697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.147004 (E_RNA) where: Base-Base interactions energy: -208.773 where: short stacking energy: -89.928 Base-Backbone interact. energy: -0.572 local terms energy: -98.801961 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.393 (S_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: 21 Temperature: 1.350000 Total energy: -295.000444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.000444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.206065 (E_RNA) where: Base-Base interactions energy: -190.544 where: short stacking energy: -71.512 Base-Backbone interact. energy: -1.783 local terms energy: -102.879209 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -375.485977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.485977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.740340 (E_RNA) where: Base-Base interactions energy: -242.013 where: short stacking energy: -110.942 Base-Backbone interact. energy: -1.123 local terms energy: -132.604649 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -361.845258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.845258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.941300 (E_RNA) where: Base-Base interactions energy: -226.612 where: short stacking energy: -98.733 Base-Backbone interact. energy: -1.394 local terms energy: -133.934376 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.096 (S_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: 22 Temperature: 1.000000 Total energy: -347.315210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.315210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.368034 (E_RNA) where: Base-Base interactions energy: -226.274 where: short stacking energy: -93.295 Base-Backbone interact. energy: -0.683 local terms energy: -120.410711 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -343.387266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.387266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.870836 (E_RNA) where: Base-Base interactions energy: -223.501 where: short stacking energy: -101.586 Base-Backbone interact. energy: -0.516 local terms energy: -119.853698 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -347.540744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.540744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.782886 (E_RNA) where: Base-Base interactions energy: -223.614 where: short stacking energy: -102.768 Base-Backbone interact. energy: -0.114 local terms energy: -124.055728 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -347.381295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.381295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.538503 (E_RNA) where: Base-Base interactions energy: -229.429 where: short stacking energy: -102.249 Base-Backbone interact. energy: -0.142 local terms energy: -117.967338 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.157 (S_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: -324.993009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.993009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.199912 (E_RNA) where: Base-Base interactions energy: -209.710 where: short stacking energy: -91.454 Base-Backbone interact. energy: -0.205 local terms energy: -115.285109 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.207 (S_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: 22 Temperature: 1.250000 Total energy: -315.063863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.063863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.547930 (E_RNA) where: Base-Base interactions energy: -212.001 where: short stacking energy: -89.000 Base-Backbone interact. energy: 0.742 local terms energy: -104.289337 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.484 (S_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: 22 Temperature: 1.300000 Total energy: -313.545211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.545211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.780058 (E_RNA) where: Base-Base interactions energy: -211.969 where: short stacking energy: -94.877 Base-Backbone interact. energy: -0.263 local terms energy: -101.547878 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -302.525004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.525004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.615290 (E_RNA) where: Base-Base interactions energy: -192.575 where: short stacking energy: -79.763 Base-Backbone interact. energy: -1.261 local terms energy: -108.779275 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -368.429723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.429723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.742029 (E_RNA) where: Base-Base interactions energy: -236.562 where: short stacking energy: -106.626 Base-Backbone interact. energy: -1.230 local terms energy: -130.950593 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -364.568187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.568187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.677965 (E_RNA) where: Base-Base interactions energy: -235.384 where: short stacking energy: -105.870 Base-Backbone interact. energy: 0.091 local terms energy: -129.384980 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -359.975756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.975756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.020084 (E_RNA) where: Base-Base interactions energy: -224.893 where: short stacking energy: -94.574 Base-Backbone interact. energy: -1.183 local terms energy: -133.943594 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -354.217517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.217517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.219013 (E_RNA) where: Base-Base interactions energy: -227.112 where: short stacking energy: -102.744 Base-Backbone interact. energy: -1.891 local terms energy: -125.215740 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -341.923996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.923996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.048478 (E_RNA) where: Base-Base interactions energy: -221.886 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.265 local terms energy: -119.897648 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.124 (S_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: 23 Temperature: 1.150000 Total energy: -329.762062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.762062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.993971 (E_RNA) where: Base-Base interactions energy: -215.084 where: short stacking energy: -87.182 Base-Backbone interact. energy: 0.234 local terms energy: -115.143834 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -327.271384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.271384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.437299 (E_RNA) where: Base-Base interactions energy: -218.959 where: short stacking energy: -88.197 Base-Backbone interact. energy: -0.219 local terms energy: -108.260039 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -312.390891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.390891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.551643 (E_RNA) where: Base-Base interactions energy: -203.206 where: short stacking energy: -81.836 Base-Backbone interact. energy: -0.171 local terms energy: -109.174760 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -315.456273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.456273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.779052 (E_RNA) where: Base-Base interactions energy: -194.162 where: short stacking energy: -79.063 Base-Backbone interact. energy: -0.294 local terms energy: -121.322867 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -300.310382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.310382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.902767 (E_RNA) where: Base-Base interactions energy: -184.631 where: short stacking energy: -75.451 Base-Backbone interact. energy: -0.238 local terms energy: -116.033720 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.592 (S_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: 24 Temperature: 0.900000 Total energy: -371.154339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.154339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.295901 (E_RNA) where: Base-Base interactions energy: -234.494 where: short stacking energy: -102.188 Base-Backbone interact. energy: -1.483 local terms energy: -135.319204 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -371.287295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.287295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.661020 (E_RNA) where: Base-Base interactions energy: -240.106 where: short stacking energy: -111.100 Base-Backbone interact. energy: -0.140 local terms energy: -131.415233 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -348.448227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.448227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.485785 (E_RNA) where: Base-Base interactions energy: -210.962 where: short stacking energy: -86.630 Base-Backbone interact. energy: -0.042 local terms energy: -137.481265 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.038 (S_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: -345.574311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.574311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.086384 (E_RNA) where: Base-Base interactions energy: -213.650 where: short stacking energy: -96.026 Base-Backbone interact. energy: -0.083 local terms energy: -132.354020 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -340.675174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.675174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.964825 (E_RNA) where: Base-Base interactions energy: -218.701 where: short stacking energy: -92.888 Base-Backbone interact. energy: -0.259 local terms energy: -122.004218 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -336.053396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.053396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.088300 (E_RNA) where: Base-Base interactions energy: -212.203 where: short stacking energy: -89.149 Base-Backbone interact. energy: -0.300 local terms energy: -123.585351 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.035 (S_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: -323.877001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.877001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.919408 (E_RNA) where: Base-Base interactions energy: -204.036 where: short stacking energy: -80.211 Base-Backbone interact. energy: -0.104 local terms energy: -119.779797 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.042 (S_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: 24 Temperature: 1.250000 Total energy: -319.254835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.254835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.542346 (E_RNA) where: Base-Base interactions energy: -212.624 where: short stacking energy: -86.701 Base-Backbone interact. energy: -0.109 local terms energy: -106.809774 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.288 (S_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: 24 Temperature: 1.300000 Total energy: -306.047759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.047759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.662621 (E_RNA) where: Base-Base interactions energy: -201.992 where: short stacking energy: -79.747 Base-Backbone interact. energy: -0.022 local terms energy: -104.648309 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -310.383285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.383285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.725901 (E_RNA) where: Base-Base interactions energy: -201.232 where: short stacking energy: -79.798 Base-Backbone interact. energy: -0.509 local terms energy: -108.984283 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -366.177147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.177147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.244127 (E_RNA) where: Base-Base interactions energy: -235.811 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.709 local terms energy: -129.724273 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -353.729213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.729213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.856683 (E_RNA) where: Base-Base interactions energy: -217.140 where: short stacking energy: -102.771 Base-Backbone interact. energy: -0.076 local terms energy: -136.640543 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -363.346018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.346018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.505039 (E_RNA) where: Base-Base interactions energy: -227.002 where: short stacking energy: -94.834 Base-Backbone interact. energy: -0.900 local terms energy: -135.602712 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.159 (S_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: -346.369783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.369783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.624571 (E_RNA) where: Base-Base interactions energy: -220.768 where: short stacking energy: -92.236 Base-Backbone interact. energy: -0.066 local terms energy: -125.790433 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -339.816777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.816777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.016095 (E_RNA) where: Base-Base interactions energy: -212.839 where: short stacking energy: -85.475 Base-Backbone interact. energy: -0.700 local terms energy: -126.477351 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -324.104481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.104481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.503627 (E_RNA) where: Base-Base interactions energy: -214.872 where: short stacking energy: -95.061 Base-Backbone interact. energy: -0.511 local terms energy: -109.120553 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -334.978288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.978288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.023924 (E_RNA) where: Base-Base interactions energy: -215.622 where: short stacking energy: -93.102 Base-Backbone interact. energy: -1.400 local terms energy: -118.001672 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -314.156450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.156450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.258629 (E_RNA) where: Base-Base interactions energy: -197.099 where: short stacking energy: -83.418 Base-Backbone interact. energy: -1.809 local terms energy: -115.350521 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -306.259384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.259384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.388460 (E_RNA) where: Base-Base interactions energy: -194.426 where: short stacking energy: -83.864 Base-Backbone interact. energy: -0.418 local terms energy: -111.544582 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. 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: -313.284994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.284994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.350382 (E_RNA) where: Base-Base interactions energy: -205.242 where: short stacking energy: -83.368 Base-Backbone interact. energy: 2.620 local terms energy: -110.727681 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -370.317919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.317919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.358328 (E_RNA) where: Base-Base interactions energy: -230.511 where: short stacking energy: -99.653 Base-Backbone interact. energy: -0.256 local terms energy: -139.591280 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.040 (S_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: 26 Temperature: 0.950000 Total energy: -366.826585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.826585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.068915 (E_RNA) where: Base-Base interactions energy: -233.944 where: short stacking energy: -99.918 Base-Backbone interact. energy: -0.190 local terms energy: -132.934648 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -354.182841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.182841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.248164 (E_RNA) where: Base-Base interactions energy: -218.269 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.208 local terms energy: -135.771674 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.065 (S_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: 26 Temperature: 1.050000 Total energy: -350.462010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.462010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.607230 (E_RNA) where: Base-Base interactions energy: -220.979 where: short stacking energy: -98.044 Base-Backbone interact. energy: -1.338 local terms energy: -128.290145 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -337.746869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.746869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.950668 (E_RNA) where: Base-Base interactions energy: -220.590 where: short stacking energy: -93.605 Base-Backbone interact. energy: 0.236 local terms energy: -117.596418 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -323.280611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.280611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.503915 (E_RNA) where: Base-Base interactions energy: -218.476 where: short stacking energy: -89.047 Base-Backbone interact. energy: 0.927 local terms energy: -105.955146 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -313.072646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.072646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.272358 (E_RNA) where: Base-Base interactions energy: -198.430 where: short stacking energy: -75.821 Base-Backbone interact. energy: 0.195 local terms energy: -115.036995 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.200 (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: 26 Temperature: 1.250000 Total energy: -321.461606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.461606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.633242 (E_RNA) where: Base-Base interactions energy: -209.203 where: short stacking energy: -90.864 Base-Backbone interact. energy: -1.511 local terms energy: -110.918589 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -305.461605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.461605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.887316 (E_RNA) where: Base-Base interactions energy: -205.328 where: short stacking energy: -86.024 Base-Backbone interact. energy: -0.211 local terms energy: -100.348575 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -310.996443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.996443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.417774 (E_RNA) where: Base-Base interactions energy: -201.700 where: short stacking energy: -79.899 Base-Backbone interact. energy: 0.194 local terms energy: -109.912062 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -369.409786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.409786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.057637 (E_RNA) where: Base-Base interactions energy: -233.119 where: short stacking energy: -107.521 Base-Backbone interact. energy: -0.101 local terms energy: -136.838080 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -367.927574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.927574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.131304 (E_RNA) where: Base-Base interactions energy: -236.573 where: short stacking energy: -107.651 Base-Backbone interact. energy: -0.099 local terms energy: -131.459455 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -349.188227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.188227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.452762 (E_RNA) where: Base-Base interactions energy: -225.528 where: short stacking energy: -99.327 Base-Backbone interact. energy: -0.900 local terms energy: -123.025454 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -342.862580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.862580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.901904 (E_RNA) where: Base-Base interactions energy: -223.061 where: short stacking energy: -83.502 Base-Backbone interact. energy: -2.001 local terms energy: -117.840443 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -340.805622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.805622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.241889 (E_RNA) where: Base-Base interactions energy: -213.500 where: short stacking energy: -88.496 Base-Backbone interact. energy: -0.267 local terms energy: -127.474611 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -332.165876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.165876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.492071 (E_RNA) where: Base-Base interactions energy: -213.994 where: short stacking energy: -89.910 Base-Backbone interact. energy: 0.944 local terms energy: -119.441727 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -331.576613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.576613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.864376 (E_RNA) where: Base-Base interactions energy: -214.937 where: short stacking energy: -89.092 Base-Backbone interact. energy: 0.983 local terms energy: -117.910824 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -312.707657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.707657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.741247 (E_RNA) where: Base-Base interactions energy: -203.050 where: short stacking energy: -84.370 Base-Backbone interact. energy: -0.018 local terms energy: -109.673144 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -316.818945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.818945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.950903 (E_RNA) where: Base-Base interactions energy: -201.144 where: short stacking energy: -78.702 Base-Backbone interact. energy: -1.397 local terms energy: -114.409740 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -308.848863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.848863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.965919 (E_RNA) where: Base-Base interactions energy: -204.625 where: short stacking energy: -82.090 Base-Backbone interact. energy: 1.381 local terms energy: -105.721805 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.117 (S_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: 28 Temperature: 0.900000 Total energy: -380.106108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.106108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.365513 (E_RNA) where: Base-Base interactions energy: -238.764 where: short stacking energy: -104.559 Base-Backbone interact. energy: -1.150 local terms energy: -140.451189 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -374.923601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.923601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.138777 (E_RNA) where: Base-Base interactions energy: -246.925 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.253 local terms energy: -127.961208 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -361.347100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.347100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.540860 (E_RNA) where: Base-Base interactions energy: -232.315 where: short stacking energy: -104.387 Base-Backbone interact. energy: -0.356 local terms energy: -128.870543 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.194 (S_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: 28 Temperature: 1.050000 Total energy: -341.256722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.256722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429801 (E_RNA) where: Base-Base interactions energy: -209.854 where: short stacking energy: -96.410 Base-Backbone interact. energy: -0.767 local terms energy: -130.808866 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -341.660748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.660748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.990291 (E_RNA) where: Base-Base interactions energy: -221.921 where: short stacking energy: -97.930 Base-Backbone interact. energy: -0.684 local terms energy: -119.385520 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -326.304329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.304329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.741671 (E_RNA) where: Base-Base interactions energy: -203.602 where: short stacking energy: -84.670 Base-Backbone interact. energy: 0.180 local terms energy: -123.320005 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -324.386687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.386687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.457231 (E_RNA) where: Base-Base interactions energy: -207.531 where: short stacking energy: -89.127 Base-Backbone interact. energy: 1.363 local terms energy: -119.288581 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -313.236667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.236667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.989475 (E_RNA) where: Base-Base interactions energy: -203.264 where: short stacking energy: -83.093 Base-Backbone interact. energy: -0.208 local terms energy: -110.517319 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. 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: -306.166619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.166619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.392743 (E_RNA) where: Base-Base interactions energy: -201.661 where: short stacking energy: -75.489 Base-Backbone interact. energy: -0.465 local terms energy: -104.266474 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.226 (S_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: 28 Temperature: 1.350000 Total energy: -304.995110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.995110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.198177 (E_RNA) where: Base-Base interactions energy: -202.442 where: short stacking energy: -83.321 Base-Backbone interact. energy: 1.954 local terms energy: -104.710501 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -370.893558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.893558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.072481 (E_RNA) where: Base-Base interactions energy: -238.276 where: short stacking energy: -109.577 Base-Backbone interact. energy: -1.347 local terms energy: -131.449225 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -359.632022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.632022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.651331 (E_RNA) where: Base-Base interactions energy: -226.478 where: short stacking energy: -96.260 Base-Backbone interact. energy: 2.015 local terms energy: -135.188487 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -353.818369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.818369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.942838 (E_RNA) where: Base-Base interactions energy: -219.326 where: short stacking energy: -97.194 Base-Backbone interact. energy: -0.453 local terms energy: -134.163592 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -346.153295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.153295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.528357 (E_RNA) where: Base-Base interactions energy: -217.886 where: short stacking energy: -98.895 Base-Backbone interact. energy: -0.366 local terms energy: -128.276214 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.375 (S_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: 29 Temperature: 1.100000 Total energy: -339.180728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.180728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.326167 (E_RNA) where: Base-Base interactions energy: -218.170 where: short stacking energy: -92.984 Base-Backbone interact. energy: -0.181 local terms energy: -120.974605 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -320.736016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.736016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.092962 (E_RNA) where: Base-Base interactions energy: -217.812 where: short stacking energy: -90.513 Base-Backbone interact. energy: -0.684 local terms energy: -102.596997 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -332.355027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.355027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.358314 (E_RNA) where: Base-Base interactions energy: -218.337 where: short stacking energy: -90.537 Base-Backbone interact. energy: -0.824 local terms energy: -113.196898 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.003 (S_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: 29 Temperature: 1.250000 Total energy: -308.350162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.350162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.502666 (E_RNA) where: Base-Base interactions energy: -198.888 where: short stacking energy: -76.577 Base-Backbone interact. energy: -0.492 local terms energy: -109.123109 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -300.057892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.057892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.261841 (E_RNA) where: Base-Base interactions energy: -198.401 where: short stacking energy: -72.822 Base-Backbone interact. energy: -0.412 local terms energy: -101.448996 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.204 (S_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: 29 Temperature: 1.350000 Total energy: -316.529172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.529172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.580808 (E_RNA) where: Base-Base interactions energy: -202.870 where: short stacking energy: -81.735 Base-Backbone interact. energy: 0.120 local terms energy: -113.831004 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -360.813298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.813298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.813298 (E_RNA) where: Base-Base interactions energy: -238.700 where: short stacking energy: -113.874 Base-Backbone interact. energy: -0.267 local terms energy: -121.845884 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -26.527 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: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -376.678404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.678404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.777500 (E_RNA) where: Base-Base interactions energy: -229.641 where: short stacking energy: -96.998 Base-Backbone interact. energy: -0.340 local terms energy: -146.796413 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -356.506608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.506608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.701641 (E_RNA) where: Base-Base interactions energy: -214.023 where: short stacking energy: -97.812 Base-Backbone interact. energy: -0.876 local terms energy: -141.802221 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -338.019905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.019905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.036100 (E_RNA) where: Base-Base interactions energy: -223.062 where: short stacking energy: -97.170 Base-Backbone interact. energy: -0.178 local terms energy: -114.796277 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -350.760044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.760044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.789564 (E_RNA) where: Base-Base interactions energy: -229.782 where: short stacking energy: -97.930 Base-Backbone interact. energy: -0.950 local terms energy: -120.057717 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -342.950446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.950446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.136462 (E_RNA) where: Base-Base interactions energy: -218.622 where: short stacking energy: -89.676 Base-Backbone interact. energy: 0.107 local terms energy: -124.620993 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -331.974081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.974081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.553935 (E_RNA) where: Base-Base interactions energy: -208.594 where: short stacking energy: -86.320 Base-Backbone interact. energy: 1.659 local terms energy: -125.619160 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -318.602083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.602083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.379235 (E_RNA) where: Base-Base interactions energy: -201.894 where: short stacking energy: -85.124 Base-Backbone interact. energy: -1.355 local terms energy: -116.130269 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -298.570980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.570980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.069130 (E_RNA) where: Base-Base interactions energy: -190.029 where: short stacking energy: -76.087 Base-Backbone interact. energy: -0.972 local terms energy: -108.067550 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.498 (S_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: 30 Temperature: 1.350000 Total energy: -300.485728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.485728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.838431 (E_RNA) where: Base-Base interactions energy: -209.213 where: short stacking energy: -78.026 Base-Backbone interact. energy: -1.576 local terms energy: -90.049214 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -377.150785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.150785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.315552 (E_RNA) where: Base-Base interactions energy: -246.588 where: short stacking energy: -106.146 Base-Backbone interact. energy: -0.059 local terms energy: -130.668608 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -372.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.941364 (E_RNA) where: Base-Base interactions energy: -232.303 where: short stacking energy: -98.491 Base-Backbone interact. energy: -0.718 local terms energy: -139.920034 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -353.359307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.359307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.622622 (E_RNA) where: Base-Base interactions energy: -223.973 where: short stacking energy: -97.178 Base-Backbone interact. energy: -0.687 local terms energy: -128.962202 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.263 (S_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: 31 Temperature: 1.050000 Total energy: -349.164820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.164820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.193298 (E_RNA) where: Base-Base interactions energy: -224.254 where: short stacking energy: -97.167 Base-Backbone interact. energy: 1.661 local terms energy: -126.600576 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -341.829181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.829181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.138253 (E_RNA) where: Base-Base interactions energy: -217.077 where: short stacking energy: -95.904 Base-Backbone interact. energy: -0.042 local terms energy: -125.019689 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -332.266939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.266939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.414301 (E_RNA) where: Base-Base interactions energy: -213.460 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.649 local terms energy: -118.304850 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.147 (S_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: 31 Temperature: 1.200000 Total energy: -324.263158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.263158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.455228 (E_RNA) where: Base-Base interactions energy: -207.816 where: short stacking energy: -83.977 Base-Backbone interact. energy: 0.851 local terms energy: -117.491009 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -320.481524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.481524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.771197 (E_RNA) where: Base-Base interactions energy: -204.423 where: short stacking energy: -83.547 Base-Backbone interact. energy: -1.806 local terms energy: -114.542658 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.290 (S_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: 31 Temperature: 1.300000 Total energy: -308.235467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.235467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.425297 (E_RNA) where: Base-Base interactions energy: -196.211 where: short stacking energy: -78.827 Base-Backbone interact. energy: -0.182 local terms energy: -112.032247 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.190 (S_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: 31 Temperature: 1.350000 Total energy: -300.050031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.050031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.098765 (E_RNA) where: Base-Base interactions energy: -209.027 where: short stacking energy: -83.493 Base-Backbone interact. energy: -0.215 local terms energy: -90.856586 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -381.093046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.093046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.154539 (E_RNA) where: Base-Base interactions energy: -245.814 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.361 local terms energy: -134.978760 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -364.696137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.696137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.738548 (E_RNA) where: Base-Base interactions energy: -230.219 where: short stacking energy: -103.057 Base-Backbone interact. energy: -0.956 local terms energy: -133.563075 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -366.242722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.242722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.517387 (E_RNA) where: Base-Base interactions energy: -225.364 where: short stacking energy: -95.650 Base-Backbone interact. energy: -1.842 local terms energy: -139.311923 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -339.535975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.535975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.936414 (E_RNA) where: Base-Base interactions energy: -216.178 where: short stacking energy: -89.249 Base-Backbone interact. energy: -0.703 local terms energy: -123.054866 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.400 (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: 32 Temperature: 1.100000 Total energy: -336.739549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.739549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.242402 (E_RNA) where: Base-Base interactions energy: -213.921 where: short stacking energy: -95.003 Base-Backbone interact. energy: -0.914 local terms energy: -122.407790 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.503 (S_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: 32 Temperature: 1.150000 Total energy: -326.715692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.715692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.825765 (E_RNA) where: Base-Base interactions energy: -209.762 where: short stacking energy: -96.471 Base-Backbone interact. energy: -1.357 local terms energy: -115.706320 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -327.779702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.779702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.932247 (E_RNA) where: Base-Base interactions energy: -207.058 where: short stacking energy: -83.101 Base-Backbone interact. energy: -0.146 local terms energy: -120.728437 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -323.555132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.555132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.868414 (E_RNA) where: Base-Base interactions energy: -207.739 where: short stacking energy: -77.914 Base-Backbone interact. energy: -0.305 local terms energy: -115.824504 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -299.306435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.306435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.660474 (E_RNA) where: Base-Base interactions energy: -192.377 where: short stacking energy: -75.639 Base-Backbone interact. energy: -0.354 local terms energy: -106.929443 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -300.156389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.156389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.781243 (E_RNA) where: Base-Base interactions energy: -189.424 where: short stacking energy: -76.369 Base-Backbone interact. energy: 0.418 local terms energy: -111.774553 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -382.890258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.890258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.083995 (E_RNA) where: Base-Base interactions energy: -244.538 where: short stacking energy: -112.182 Base-Backbone interact. energy: -0.061 local terms energy: -138.485090 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -362.035942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.035942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.133406 (E_RNA) where: Base-Base interactions energy: -233.002 where: short stacking energy: -104.206 Base-Backbone interact. energy: -1.122 local terms energy: -128.009609 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.097 (S_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: 33 Temperature: 1.000000 Total energy: -355.999503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.999503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.116770 (E_RNA) where: Base-Base interactions energy: -228.733 where: short stacking energy: -104.380 Base-Backbone interact. energy: -1.665 local terms energy: -125.718781 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -352.769064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.769064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.880322 (E_RNA) where: Base-Base interactions energy: -225.412 where: short stacking energy: -104.968 Base-Backbone interact. energy: 0.544 local terms energy: -128.012253 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -349.122686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.122686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.821612 (E_RNA) where: Base-Base interactions energy: -222.674 where: short stacking energy: -99.328 Base-Backbone interact. energy: -0.104 local terms energy: -127.043203 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -336.350416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.350416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.224202 (E_RNA) where: Base-Base interactions energy: -210.153 where: short stacking energy: -85.998 Base-Backbone interact. energy: -0.139 local terms energy: -126.932232 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -326.089210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.089210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.161019 (E_RNA) where: Base-Base interactions energy: -220.479 where: short stacking energy: -91.084 Base-Backbone interact. energy: -0.303 local terms energy: -105.379197 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.072 (S_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: 33 Temperature: 1.250000 Total energy: -322.053985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.053985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.062576 (E_RNA) where: Base-Base interactions energy: -212.468 where: short stacking energy: -88.169 Base-Backbone interact. energy: -0.552 local terms energy: -109.042793 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -313.894290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.894290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.949288 (E_RNA) where: Base-Base interactions energy: -201.882 where: short stacking energy: -84.072 Base-Backbone interact. energy: -0.499 local terms energy: -111.567847 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -297.447622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.447622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.041806 (E_RNA) where: Base-Base interactions energy: -194.488 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.279 local terms energy: -103.274185 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -375.656909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.656909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.695098 (E_RNA) where: Base-Base interactions energy: -242.149 where: short stacking energy: -103.082 Base-Backbone interact. energy: -1.648 local terms energy: -131.897793 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -377.301628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.301628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.473247 (E_RNA) where: Base-Base interactions energy: -235.041 where: short stacking energy: -104.823 Base-Backbone interact. energy: -0.616 local terms energy: -141.815706 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -346.499084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.499084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.550893 (E_RNA) where: Base-Base interactions energy: -227.622 where: short stacking energy: -96.083 Base-Backbone interact. energy: -0.423 local terms energy: -118.506292 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -348.808981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.808981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.829791 (E_RNA) where: Base-Base interactions energy: -226.900 where: short stacking energy: -104.621 Base-Backbone interact. energy: -0.082 local terms energy: -121.848295 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.021 (S_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: 34 Temperature: 1.100000 Total energy: -335.174442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.174442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.436219 (E_RNA) where: Base-Base interactions energy: -209.728 where: short stacking energy: -90.897 Base-Backbone interact. energy: -1.410 local terms energy: -124.298793 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -326.926667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.926667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.456290 (E_RNA) where: Base-Base interactions energy: -211.532 where: short stacking energy: -92.237 Base-Backbone interact. energy: 0.345 local terms energy: -116.268944 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -326.563803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.563803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.583714 (E_RNA) where: Base-Base interactions energy: -210.974 where: short stacking energy: -87.204 Base-Backbone interact. energy: -0.108 local terms energy: -115.502293 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -327.966426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.966426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.337887 (E_RNA) where: Base-Base interactions energy: -210.565 where: short stacking energy: -83.481 Base-Backbone interact. energy: -0.149 local terms energy: -117.623251 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -314.577132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.577132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.789386 (E_RNA) where: Base-Base interactions energy: -200.581 where: short stacking energy: -85.705 Base-Backbone interact. energy: -0.538 local terms energy: -113.671235 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -306.856650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.856650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.359543 (E_RNA) where: Base-Base interactions energy: -197.776 where: short stacking energy: -84.479 Base-Backbone interact. energy: -0.122 local terms energy: -109.462179 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -380.032488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.032488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.775940 (E_RNA) where: Base-Base interactions energy: -244.814 where: short stacking energy: -107.329 Base-Backbone interact. energy: -0.433 local terms energy: -135.528411 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -367.901437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.901437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.226896 (E_RNA) where: Base-Base interactions energy: -232.262 where: short stacking energy: -102.203 Base-Backbone interact. energy: -1.641 local terms energy: -134.323549 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -356.548068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.548068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.052586 (E_RNA) where: Base-Base interactions energy: -220.556 where: short stacking energy: -96.014 Base-Backbone interact. energy: -1.536 local terms energy: -134.960880 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.505 (S_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: 35 Temperature: 1.050000 Total energy: -347.136989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.136989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.201477 (E_RNA) where: Base-Base interactions energy: -212.912 where: short stacking energy: -86.319 Base-Backbone interact. energy: -0.372 local terms energy: -133.917176 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -337.236972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.236972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.458876 (E_RNA) where: Base-Base interactions energy: -209.498 where: short stacking energy: -84.293 Base-Backbone interact. energy: -0.589 local terms energy: -127.372587 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.222 (S_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: 35 Temperature: 1.150000 Total energy: -321.070957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.070957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.424654 (E_RNA) where: Base-Base interactions energy: -203.991 where: short stacking energy: -85.772 Base-Backbone interact. energy: -0.621 local terms energy: -116.813345 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -323.227824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.227824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.461412 (E_RNA) where: Base-Base interactions energy: -206.782 where: short stacking energy: -86.375 Base-Backbone interact. energy: -0.205 local terms energy: -116.474896 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.234 (S_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: 35 Temperature: 1.250000 Total energy: -318.518478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.518478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.668521 (E_RNA) where: Base-Base interactions energy: -205.127 where: short stacking energy: -81.234 Base-Backbone interact. energy: -0.451 local terms energy: -113.090881 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -307.867200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.867200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.011168 (E_RNA) where: Base-Base interactions energy: -211.784 where: short stacking energy: -88.347 Base-Backbone interact. energy: -0.663 local terms energy: -95.563966 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -306.359117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.359117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.482708 (E_RNA) where: Base-Base interactions energy: -200.154 where: short stacking energy: -80.650 Base-Backbone interact. energy: 0.694 local terms energy: -107.022992 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -377.078555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.078555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.145536 (E_RNA) where: Base-Base interactions energy: -238.451 where: short stacking energy: -105.356 Base-Backbone interact. energy: -2.400 local terms energy: -136.294389 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -358.686019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.686019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.202016 (E_RNA) where: Base-Base interactions energy: -228.194 where: short stacking energy: -97.759 Base-Backbone interact. energy: -1.969 local terms energy: -129.039157 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -352.875627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.875627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.068120 (E_RNA) where: Base-Base interactions energy: -225.391 where: short stacking energy: -96.371 Base-Backbone interact. energy: 2.895 local terms energy: -130.572739 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -356.320624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.320624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.590427 (E_RNA) where: Base-Base interactions energy: -220.036 where: short stacking energy: -99.627 Base-Backbone interact. energy: -0.033 local terms energy: -136.520946 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -348.488147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.488147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.785815 (E_RNA) where: Base-Base interactions energy: -221.072 where: short stacking energy: -95.728 Base-Backbone interact. energy: -0.586 local terms energy: -127.127819 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -332.920617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.920617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.039628 (E_RNA) where: Base-Base interactions energy: -207.502 where: short stacking energy: -93.746 Base-Backbone interact. energy: -0.018 local terms energy: -125.520143 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -338.919907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.919907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.968953 (E_RNA) where: Base-Base interactions energy: -208.861 where: short stacking energy: -92.190 Base-Backbone interact. energy: -2.721 local terms energy: -127.386969 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -326.823681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.823681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.087361 (E_RNA) where: Base-Base interactions energy: -210.392 where: short stacking energy: -89.894 Base-Backbone interact. energy: -0.871 local terms energy: -115.824200 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -315.891987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.891987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.151628 (E_RNA) where: Base-Base interactions energy: -212.523 where: short stacking energy: -83.537 Base-Backbone interact. energy: 0.434 local terms energy: -104.062874 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -313.514511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.514511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.797654 (E_RNA) where: Base-Base interactions energy: -210.088 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.155 local terms energy: -103.554710 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -367.048257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.048257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.318707 (E_RNA) where: Base-Base interactions energy: -233.722 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.556 local terms energy: -133.040805 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.270 (S_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: 37 Temperature: 0.950000 Total energy: -370.887190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.887190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.089259 (E_RNA) where: Base-Base interactions energy: -232.787 where: short stacking energy: -107.085 Base-Backbone interact. energy: -0.282 local terms energy: -138.019814 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -343.724959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.724959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.750969 (E_RNA) where: Base-Base interactions energy: -223.679 where: short stacking energy: -89.225 Base-Backbone interact. energy: -0.413 local terms energy: -119.659137 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -360.260924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.260924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.363706 (E_RNA) where: Base-Base interactions energy: -227.451 where: short stacking energy: -101.880 Base-Backbone interact. energy: -2.293 local terms energy: -130.620472 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -352.514197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.514197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.593458 (E_RNA) where: Base-Base interactions energy: -228.614 where: short stacking energy: -107.766 Base-Backbone interact. energy: -0.274 local terms energy: -123.706318 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -329.285149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.285149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.639713 (E_RNA) where: Base-Base interactions energy: -215.772 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.934 local terms energy: -112.933535 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.355 (S_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: -327.768445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.768445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.845682 (E_RNA) where: Base-Base interactions energy: -213.143 where: short stacking energy: -89.988 Base-Backbone interact. energy: -0.110 local terms energy: -114.592114 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.077 (S_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: 37 Temperature: 1.250000 Total energy: -334.417547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.417547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.435732 (E_RNA) where: Base-Base interactions energy: -210.286 where: short stacking energy: -85.769 Base-Backbone interact. energy: -1.389 local terms energy: -122.759981 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.018 (S_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: 37 Temperature: 1.300000 Total energy: -297.947811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.947811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.299039 (E_RNA) where: Base-Base interactions energy: -201.335 where: short stacking energy: -79.645 Base-Backbone interact. energy: 0.248 local terms energy: -97.211667 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -300.587001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.587001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.821377 (E_RNA) where: Base-Base interactions energy: -185.469 where: short stacking energy: -67.348 Base-Backbone interact. energy: -0.833 local terms energy: -114.519810 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -367.210004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.210004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.267687 (E_RNA) where: Base-Base interactions energy: -233.627 where: short stacking energy: -103.800 Base-Backbone interact. energy: -1.741 local terms energy: -131.899565 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.058 (S_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: 38 Temperature: 0.950000 Total energy: -360.385933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.385933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.507197 (E_RNA) where: Base-Base interactions energy: -222.782 where: short stacking energy: -92.821 Base-Backbone interact. energy: -0.314 local terms energy: -137.411210 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -357.406903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.406903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.720997 (E_RNA) where: Base-Base interactions energy: -218.973 where: short stacking energy: -100.512 Base-Backbone interact. energy: -0.471 local terms energy: -138.277493 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -354.826827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.826827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.218788 (E_RNA) where: Base-Base interactions energy: -227.508 where: short stacking energy: -107.573 Base-Backbone interact. energy: -0.056 local terms energy: -127.655421 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -330.351672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.351672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.728472 (E_RNA) where: Base-Base interactions energy: -209.240 where: short stacking energy: -83.575 Base-Backbone interact. energy: -0.064 local terms energy: -121.424421 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -347.081844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.081844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.307857 (E_RNA) where: Base-Base interactions energy: -223.205 where: short stacking energy: -97.951 Base-Backbone interact. energy: -1.532 local terms energy: -122.571274 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -319.587075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.587075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.983147 (E_RNA) where: Base-Base interactions energy: -206.951 where: short stacking energy: -84.109 Base-Backbone interact. energy: -0.069 local terms energy: -112.962684 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -320.607454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.607454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.686970 (E_RNA) where: Base-Base interactions energy: -218.335 where: short stacking energy: -97.001 Base-Backbone interact. energy: -0.335 local terms energy: -102.016250 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.080 (S_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: 38 Temperature: 1.300000 Total energy: -312.850394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.850394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.944856 (E_RNA) where: Base-Base interactions energy: -200.562 where: short stacking energy: -80.935 Base-Backbone interact. energy: -0.062 local terms energy: -112.320900 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -299.919238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.919238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.189391 (E_RNA) where: Base-Base interactions energy: -195.822 where: short stacking energy: -77.770 Base-Backbone interact. energy: -0.300 local terms energy: -104.067751 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -367.014329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.014329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.039401 (E_RNA) where: Base-Base interactions energy: -230.278 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.011 local terms energy: -136.750629 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -364.852485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.852485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.884071 (E_RNA) where: Base-Base interactions energy: -230.042 where: short stacking energy: -95.986 Base-Backbone interact. energy: -0.153 local terms energy: -134.689366 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -359.952731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.952731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.484896 (E_RNA) where: Base-Base interactions energy: -233.255 where: short stacking energy: -98.424 Base-Backbone interact. energy: -2.066 local terms energy: -125.164179 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -349.306908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.306908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.404388 (E_RNA) where: Base-Base interactions energy: -207.039 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.690 local terms energy: -141.674987 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -333.738440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.738440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.992411 (E_RNA) where: Base-Base interactions energy: -214.273 where: short stacking energy: -86.785 Base-Backbone interact. energy: -2.333 local terms energy: -117.386969 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -328.154754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.154754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.177080 (E_RNA) where: Base-Base interactions energy: -211.708 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.469 local terms energy: -116.000697 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.022 (S_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: 39 Temperature: 1.200000 Total energy: -325.358966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.358966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.758836 (E_RNA) where: Base-Base interactions energy: -211.255 where: short stacking energy: -90.463 Base-Backbone interact. energy: -1.001 local terms energy: -113.502502 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.400 (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: 39 Temperature: 1.250000 Total energy: -316.461006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.461006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.893415 (E_RNA) where: Base-Base interactions energy: -197.212 where: short stacking energy: -73.033 Base-Backbone interact. energy: -2.218 local terms energy: -117.463588 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -309.385805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.385805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.036769 (E_RNA) where: Base-Base interactions energy: -202.332 where: short stacking energy: -81.241 Base-Backbone interact. energy: -0.748 local terms energy: -106.956757 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.651 (S_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: 39 Temperature: 1.350000 Total energy: -304.949360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.949360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.153017 (E_RNA) where: Base-Base interactions energy: -196.916 where: short stacking energy: -75.934 Base-Backbone interact. energy: 3.000 local terms energy: -111.236985 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -365.566185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.566185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.577809 (E_RNA) where: Base-Base interactions energy: -239.020 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.347 local terms energy: -126.210876 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -355.092315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.092315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.306525 (E_RNA) where: Base-Base interactions energy: -223.388 where: short stacking energy: -99.070 Base-Backbone interact. energy: -0.915 local terms energy: -131.003786 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.214 (S_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: 40 Temperature: 1.000000 Total energy: -363.460483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.460483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.488813 (E_RNA) where: Base-Base interactions energy: -227.310 where: short stacking energy: -97.994 Base-Backbone interact. energy: 0.617 local terms energy: -136.795114 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -343.407027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.407027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.512230 (E_RNA) where: Base-Base interactions energy: -220.128 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.066 local terms energy: -122.318812 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -336.501560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.501560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.107619 (E_RNA) where: Base-Base interactions energy: -213.194 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.856 local terms energy: -123.057359 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -329.648067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.648067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.996549 (E_RNA) where: Base-Base interactions energy: -206.896 where: short stacking energy: -86.881 Base-Backbone interact. energy: -1.006 local terms energy: -122.094979 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -321.086477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.086477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.179454 (E_RNA) where: Base-Base interactions energy: -204.393 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.114 local terms energy: -116.672920 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.093 (S_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: 40 Temperature: 1.250000 Total energy: -318.111528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.111528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.283722 (E_RNA) where: Base-Base interactions energy: -200.520 where: short stacking energy: -83.225 Base-Backbone interact. energy: -0.065 local terms energy: -117.698659 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -312.671464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.671464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.056762 (E_RNA) where: Base-Base interactions energy: -199.501 where: short stacking energy: -81.487 Base-Backbone interact. energy: -0.217 local terms energy: -113.339447 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -314.063918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.063918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.063918 (E_RNA) where: Base-Base interactions energy: -200.762 where: short stacking energy: -76.394 Base-Backbone interact. energy: -0.314 local terms energy: -112.987713 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -24.289 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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -371.742806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.742806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939367 (E_RNA) where: Base-Base interactions energy: -228.824 where: short stacking energy: -102.205 Base-Backbone interact. energy: -3.124 local terms energy: -139.991336 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -385.179671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.179671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.271911 (E_RNA) where: Base-Base interactions energy: -243.103 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.994 local terms energy: -141.174473 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -351.297450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.297450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.586636 (E_RNA) where: Base-Base interactions energy: -226.049 where: short stacking energy: -106.301 Base-Backbone interact. energy: -0.329 local terms energy: -125.208424 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.289 (S_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: 41 Temperature: 1.050000 Total energy: -355.130863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.130863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.182026 (E_RNA) where: Base-Base interactions energy: -229.063 where: short stacking energy: -100.119 Base-Backbone interact. energy: -0.009 local terms energy: -126.110183 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -337.927968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.927968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.985312 (E_RNA) where: Base-Base interactions energy: -213.218 where: short stacking energy: -91.985 Base-Backbone interact. energy: 1.429 local terms energy: -126.196593 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -339.996157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.996157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.551034 (E_RNA) where: Base-Base interactions energy: -216.361 where: short stacking energy: -94.972 Base-Backbone interact. energy: 0.544 local terms energy: -124.733910 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -325.823647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.823647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.932420 (E_RNA) where: Base-Base interactions energy: -209.719 where: short stacking energy: -83.997 Base-Backbone interact. energy: 0.462 local terms energy: -116.675346 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -334.108820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.108820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.243481 (E_RNA) where: Base-Base interactions energy: -200.251 where: short stacking energy: -87.254 Base-Backbone interact. energy: -0.036 local terms energy: -133.956981 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -314.031655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.031655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.126278 (E_RNA) where: Base-Base interactions energy: -200.580 where: short stacking energy: -80.119 Base-Backbone interact. energy: 0.635 local terms energy: -114.180710 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -298.679103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.679103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.829530 (E_RNA) where: Base-Base interactions energy: -199.680 where: short stacking energy: -80.256 Base-Backbone interact. energy: -0.254 local terms energy: -98.895965 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -373.390715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.390715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.601387 (E_RNA) where: Base-Base interactions energy: -236.555 where: short stacking energy: -106.991 Base-Backbone interact. energy: -0.916 local terms energy: -136.129980 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -376.664847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.664847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.800204 (E_RNA) where: Base-Base interactions energy: -239.264 where: short stacking energy: -105.738 Base-Backbone interact. energy: -1.401 local terms energy: -136.135420 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -359.430573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.430573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.468044 (E_RNA) where: Base-Base interactions energy: -232.770 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.164 local terms energy: -126.533824 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -350.963063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.963063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.331531 (E_RNA) where: Base-Base interactions energy: -223.441 where: short stacking energy: -103.948 Base-Backbone interact. energy: 0.829 local terms energy: -128.719185 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -346.176461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.176461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.224905 (E_RNA) where: Base-Base interactions energy: -222.965 where: short stacking energy: -93.554 Base-Backbone interact. energy: 0.868 local terms energy: -124.128343 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -337.284464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.284464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.501511 (E_RNA) where: Base-Base interactions energy: -224.153 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.418 local terms energy: -112.930975 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -326.776745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.776745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.909742 (E_RNA) where: Base-Base interactions energy: -215.325 where: short stacking energy: -93.318 Base-Backbone interact. energy: 0.024 local terms energy: -111.608360 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.133 (S_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: 42 Temperature: 1.250000 Total energy: -320.382903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.382903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.729319 (E_RNA) where: Base-Base interactions energy: -209.989 where: short stacking energy: -84.502 Base-Backbone interact. energy: 0.860 local terms energy: -111.599538 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -314.510000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.510000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.743244 (E_RNA) where: Base-Base interactions energy: -195.393 where: short stacking energy: -77.518 Base-Backbone interact. energy: -0.086 local terms energy: -119.264892 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -306.998082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.998082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.023990 (E_RNA) where: Base-Base interactions energy: -203.701 where: short stacking energy: -73.674 Base-Backbone interact. energy: -0.442 local terms energy: -102.880771 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -373.178193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.178193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.384963 (E_RNA) where: Base-Base interactions energy: -234.145 where: short stacking energy: -104.086 Base-Backbone interact. energy: -0.292 local terms energy: -138.948006 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -360.107996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.107996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.280671 (E_RNA) where: Base-Base interactions energy: -226.420 where: short stacking energy: -100.001 Base-Backbone interact. energy: -1.037 local terms energy: -132.823813 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -349.760726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.760726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.891065 (E_RNA) where: Base-Base interactions energy: -217.909 where: short stacking energy: -94.641 Base-Backbone interact. energy: -0.388 local terms energy: -131.593456 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -360.551909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.551909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.803462 (E_RNA) where: Base-Base interactions energy: -231.022 where: short stacking energy: -98.767 Base-Backbone interact. energy: -2.086 local terms energy: -127.695245 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -337.818793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.818793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.032099 (E_RNA) where: Base-Base interactions energy: -216.780 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.668 local terms energy: -120.583729 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -338.678869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.678869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.948960 (E_RNA) where: Base-Base interactions energy: -218.470 where: short stacking energy: -91.145 Base-Backbone interact. energy: -0.779 local terms energy: -119.699818 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -315.642905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.642905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.797363 (E_RNA) where: Base-Base interactions energy: -197.673 where: short stacking energy: -84.213 Base-Backbone interact. energy: -0.326 local terms energy: -117.797891 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -310.920682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.920682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.114692 (E_RNA) where: Base-Base interactions energy: -203.093 where: short stacking energy: -86.053 Base-Backbone interact. energy: 0.911 local terms energy: -108.933181 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.194 (S_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: 43 Temperature: 1.300000 Total energy: -301.814098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.814098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.660410 (E_RNA) where: Base-Base interactions energy: -198.281 where: short stacking energy: -79.503 Base-Backbone interact. energy: -0.240 local terms energy: -104.139676 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -304.420070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.420070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.964914 (E_RNA) where: Base-Base interactions energy: -201.850 where: short stacking energy: -80.467 Base-Backbone interact. energy: -0.287 local terms energy: -102.828360 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -376.604727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.604727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.887001 (E_RNA) where: Base-Base interactions energy: -231.810 where: short stacking energy: -107.873 Base-Backbone interact. energy: -0.316 local terms energy: -144.760835 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -362.054102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.054102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.365795 (E_RNA) where: Base-Base interactions energy: -226.353 where: short stacking energy: -103.694 Base-Backbone interact. energy: -0.970 local terms energy: -135.042548 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -358.582622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.582622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.126574 (E_RNA) where: Base-Base interactions energy: -227.334 where: short stacking energy: -98.547 Base-Backbone interact. energy: -0.301 local terms energy: -131.492320 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.544 (S_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: -345.889877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.889877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.980916 (E_RNA) where: Base-Base interactions energy: -219.382 where: short stacking energy: -93.752 Base-Backbone interact. energy: -1.349 local terms energy: -125.250505 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.091 (S_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: 44 Temperature: 1.100000 Total energy: -339.342914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.342914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.577743 (E_RNA) where: Base-Base interactions energy: -216.987 where: short stacking energy: -90.204 Base-Backbone interact. energy: -0.665 local terms energy: -121.926016 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.235 (S_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: 44 Temperature: 1.150000 Total energy: -334.272213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.272213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.374003 (E_RNA) where: Base-Base interactions energy: -216.950 where: short stacking energy: -88.385 Base-Backbone interact. energy: -1.183 local terms energy: -116.240821 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -316.939531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.939531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.049853 (E_RNA) where: Base-Base interactions energy: -215.633 where: short stacking energy: -93.729 Base-Backbone interact. energy: -0.076 local terms energy: -101.340620 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -323.712889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.712889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.907255 (E_RNA) where: Base-Base interactions energy: -196.544 where: short stacking energy: -76.160 Base-Backbone interact. energy: -2.091 local terms energy: -125.272918 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.194 (S_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: 44 Temperature: 1.300000 Total energy: -325.062425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.062425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.139880 (E_RNA) where: Base-Base interactions energy: -214.964 where: short stacking energy: -84.693 Base-Backbone interact. energy: 3.046 local terms energy: -113.221519 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -305.953827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.953827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.192062 (E_RNA) where: Base-Base interactions energy: -198.423 where: short stacking energy: -81.442 Base-Backbone interact. energy: -0.030 local terms energy: -107.739437 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -372.618815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.618815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.813202 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.625 local terms energy: -134.426107 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -364.721151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.721151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.783259 (E_RNA) where: Base-Base interactions energy: -230.618 where: short stacking energy: -100.671 Base-Backbone interact. energy: 0.115 local terms energy: -134.279985 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -364.328014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.328014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.372720 (E_RNA) where: Base-Base interactions energy: -239.722 where: short stacking energy: -105.939 Base-Backbone interact. energy: -1.352 local terms energy: -123.299020 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -349.912269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.912269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.053176 (E_RNA) where: Base-Base interactions energy: -222.628 where: short stacking energy: -95.061 Base-Backbone interact. energy: -0.241 local terms energy: -127.184366 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.141 (S_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: -339.016538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.016538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.084683 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -87.296 Base-Backbone interact. energy: -1.348 local terms energy: -117.087615 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -329.896636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.896636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.125063 (E_RNA) where: Base-Base interactions energy: -211.663 where: short stacking energy: -88.699 Base-Backbone interact. energy: 1.652 local terms energy: -120.114306 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -329.658026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.658026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.912804 (E_RNA) where: Base-Base interactions energy: -219.669 where: short stacking energy: -99.518 Base-Backbone interact. energy: -0.026 local terms energy: -110.217230 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -319.936253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.936253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.099026 (E_RNA) where: Base-Base interactions energy: -198.514 where: short stacking energy: -80.685 Base-Backbone interact. energy: -1.425 local terms energy: -120.159196 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -308.600716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.600716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.648929 (E_RNA) where: Base-Base interactions energy: -201.249 where: short stacking energy: -86.173 Base-Backbone interact. energy: -0.041 local terms energy: -107.358568 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.048 (S_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: 45 Temperature: 1.350000 Total energy: -321.378783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.378783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.581208 (E_RNA) where: Base-Base interactions energy: -202.405 where: short stacking energy: -87.374 Base-Backbone interact. energy: -1.528 local terms energy: -117.647959 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.202 (S_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: 46 Temperature: 0.900000 Total energy: -366.432852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.432852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.443748 (E_RNA) where: Base-Base interactions energy: -229.149 where: short stacking energy: -97.865 Base-Backbone interact. energy: -0.384 local terms energy: -136.911205 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -366.331583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.331583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.466535 (E_RNA) where: Base-Base interactions energy: -228.111 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.640 local terms energy: -137.715421 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -362.294088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.294088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.676314 (E_RNA) where: Base-Base interactions energy: -231.526 where: short stacking energy: -104.281 Base-Backbone interact. energy: -0.107 local terms energy: -131.042888 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -344.316701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.316701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.349820 (E_RNA) where: Base-Base interactions energy: -220.031 where: short stacking energy: -91.140 Base-Backbone interact. energy: -0.153 local terms energy: -124.165145 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.033 (S_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: 46 Temperature: 1.100000 Total energy: -341.415312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.415312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.815909 (E_RNA) where: Base-Base interactions energy: -208.412 where: short stacking energy: -89.235 Base-Backbone interact. energy: -1.112 local terms energy: -132.291230 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -320.276798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.276798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.499331 (E_RNA) where: Base-Base interactions energy: -213.570 where: short stacking energy: -89.022 Base-Backbone interact. energy: -0.097 local terms energy: -106.832172 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 0.223 (S_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: 46 Temperature: 1.200000 Total energy: -326.396158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.396158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.557382 (E_RNA) where: Base-Base interactions energy: -203.613 where: short stacking energy: -84.439 Base-Backbone interact. energy: -1.300 local terms energy: -121.644496 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -320.300064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.300064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.626861 (E_RNA) where: Base-Base interactions energy: -212.901 where: short stacking energy: -91.890 Base-Backbone interact. energy: -0.761 local terms energy: -106.965143 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -316.587340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.587340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.702853 (E_RNA) where: Base-Base interactions energy: -205.241 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.996 local terms energy: -110.465281 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -302.794872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.794872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.233579 (E_RNA) where: Base-Base interactions energy: -204.522 where: short stacking energy: -85.058 Base-Backbone interact. energy: 1.446 local terms energy: -100.156850 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.439 (S_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: 47 Temperature: 0.900000 Total energy: -373.129041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.129041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.158963 (E_RNA) where: Base-Base interactions energy: -231.129 where: short stacking energy: -99.587 Base-Backbone interact. energy: -1.717 local terms energy: -140.313148 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. 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: -367.434095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.434095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.583706 (E_RNA) where: Base-Base interactions energy: -237.058 where: short stacking energy: -103.656 Base-Backbone interact. energy: -0.803 local terms energy: -129.722680 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -354.549616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.549616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.632824 (E_RNA) where: Base-Base interactions energy: -227.543 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.046 local terms energy: -127.043776 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -356.298537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.298537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.340666 (E_RNA) where: Base-Base interactions energy: -217.443 where: short stacking energy: -91.119 Base-Backbone interact. energy: -0.079 local terms energy: -138.818258 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -336.300517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.300517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.160817 (E_RNA) where: Base-Base interactions energy: -212.931 where: short stacking energy: -94.966 Base-Backbone interact. energy: -0.443 local terms energy: -123.786435 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -334.177242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.177242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.295490 (E_RNA) where: Base-Base interactions energy: -220.901 where: short stacking energy: -97.851 Base-Backbone interact. energy: -0.137 local terms energy: -113.257863 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.118 (S_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: 47 Temperature: 1.200000 Total energy: -319.515690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.515690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.606508 (E_RNA) where: Base-Base interactions energy: -200.182 where: short stacking energy: -79.166 Base-Backbone interact. energy: -0.930 local terms energy: -118.494180 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -323.300944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.300944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.553913 (E_RNA) where: Base-Base interactions energy: -206.589 where: short stacking energy: -85.595 Base-Backbone interact. energy: 0.057 local terms energy: -117.021537 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.253 (S_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: 47 Temperature: 1.300000 Total energy: -309.518167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.518167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.654654 (E_RNA) where: Base-Base interactions energy: -200.829 where: short stacking energy: -86.861 Base-Backbone interact. energy: -0.414 local terms energy: -108.411931 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -301.207281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.207281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.265645 (E_RNA) where: Base-Base interactions energy: -194.497 where: short stacking energy: -77.999 Base-Backbone interact. energy: -0.540 local terms energy: -106.229269 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -379.574639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.574639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.721361 (E_RNA) where: Base-Base interactions energy: -240.100 where: short stacking energy: -109.577 Base-Backbone interact. energy: -0.873 local terms energy: -138.747917 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -376.695420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.695420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.044237 (E_RNA) where: Base-Base interactions energy: -235.061 where: short stacking energy: -105.529 Base-Backbone interact. energy: -0.289 local terms energy: -141.694533 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.349 (S_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: 48 Temperature: 1.000000 Total energy: -361.917250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.917250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.979492 (E_RNA) where: Base-Base interactions energy: -237.388 where: short stacking energy: -106.427 Base-Backbone interact. energy: -0.762 local terms energy: -123.828871 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.062 (S_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: 48 Temperature: 1.050000 Total energy: -347.206667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.206667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.344220 (E_RNA) where: Base-Base interactions energy: -220.893 where: short stacking energy: -98.910 Base-Backbone interact. energy: -1.732 local terms energy: -124.718740 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -335.448830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.448830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.567185 (E_RNA) where: Base-Base interactions energy: -207.817 where: short stacking energy: -85.674 Base-Backbone interact. energy: -0.985 local terms energy: -126.764874 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -331.826936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.826936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.107209 (E_RNA) where: Base-Base interactions energy: -205.321 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.232 local terms energy: -126.555040 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.280 (S_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: 48 Temperature: 1.200000 Total energy: -322.901729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.901729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.134150 (E_RNA) where: Base-Base interactions energy: -206.447 where: short stacking energy: -83.817 Base-Backbone interact. energy: -0.196 local terms energy: -116.491275 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -319.184619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.184619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.358119 (E_RNA) where: Base-Base interactions energy: -207.975 where: short stacking energy: -83.294 Base-Backbone interact. energy: -0.022 local terms energy: -111.360756 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -318.169327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.169327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.746373 (E_RNA) where: Base-Base interactions energy: -213.406 where: short stacking energy: -86.737 Base-Backbone interact. energy: -1.214 local terms energy: -104.125569 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -298.901480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.901480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.141974 (E_RNA) where: Base-Base interactions energy: -200.766 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.098 local terms energy: -98.278352 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -371.215406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.215406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.514274 (E_RNA) where: Base-Base interactions energy: -233.044 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.597 local terms energy: -137.872614 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -360.572469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.572469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.707756 (E_RNA) where: Base-Base interactions energy: -227.527 where: short stacking energy: -104.106 Base-Backbone interact. energy: -1.426 local terms energy: -131.754913 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -364.481040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.481040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.512854 (E_RNA) where: Base-Base interactions energy: -231.686 where: short stacking energy: -101.911 Base-Backbone interact. energy: -1.196 local terms energy: -131.630886 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -350.546884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.546884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.564433 (E_RNA) where: Base-Base interactions energy: -220.713 where: short stacking energy: -101.303 Base-Backbone interact. energy: -1.073 local terms energy: -128.778590 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -331.134896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.134896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.566514 (E_RNA) where: Base-Base interactions energy: -210.295 where: short stacking energy: -82.335 Base-Backbone interact. energy: -0.137 local terms energy: -121.134528 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.432 (S_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: 49 Temperature: 1.150000 Total energy: -318.993173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.993173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.395343 (E_RNA) where: Base-Base interactions energy: -208.318 where: short stacking energy: -85.812 Base-Backbone interact. energy: -0.237 local terms energy: -110.840560 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -321.326730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.326730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.471942 (E_RNA) where: Base-Base interactions energy: -204.244 where: short stacking energy: -86.425 Base-Backbone interact. energy: -0.482 local terms energy: -116.745976 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -320.276998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.276998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.399086 (E_RNA) where: Base-Base interactions energy: -216.079 where: short stacking energy: -85.452 Base-Backbone interact. energy: -0.613 local terms energy: -103.707912 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -304.404279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.404279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.674042 (E_RNA) where: Base-Base interactions energy: -201.631 where: short stacking energy: -83.492 Base-Backbone interact. energy: -0.285 local terms energy: -102.757542 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -295.072878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.072878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.661472 (E_RNA) where: Base-Base interactions energy: -186.218 where: short stacking energy: -74.490 Base-Backbone interact. energy: -0.143 local terms energy: -109.300235 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -371.318289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.318289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.564667 (E_RNA) where: Base-Base interactions energy: -233.690 where: short stacking energy: -107.326 Base-Backbone interact. energy: -0.098 local terms energy: -137.776103 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -360.769662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.769662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.936862 (E_RNA) where: Base-Base interactions energy: -232.179 where: short stacking energy: -98.260 Base-Backbone interact. energy: -0.428 local terms energy: -128.329811 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -359.145871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.145871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.369959 (E_RNA) where: Base-Base interactions energy: -219.679 where: short stacking energy: -98.019 Base-Backbone interact. energy: -0.026 local terms energy: -139.664746 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -339.675708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.675708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.878986 (E_RNA) where: Base-Base interactions energy: -219.207 where: short stacking energy: -93.231 Base-Backbone interact. energy: -0.473 local terms energy: -120.199207 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -329.155066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.155066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.421047 (E_RNA) where: Base-Base interactions energy: -215.256 where: short stacking energy: -93.402 Base-Backbone interact. energy: -0.338 local terms energy: -113.826909 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.266 (S_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: 50 Temperature: 1.150000 Total energy: -324.886109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.886109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.886109 (E_RNA) where: Base-Base interactions energy: -204.787 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.599 local terms energy: -119.499722 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -21.686 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: 50 Temperature: 1.200000 Total energy: -323.894491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.894491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.942245 (E_RNA) where: Base-Base interactions energy: -203.656 where: short stacking energy: -83.535 Base-Backbone interact. energy: -0.439 local terms energy: -119.847131 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.048 (S_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: 50 Temperature: 1.250000 Total energy: -322.058322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.058322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.622932 (E_RNA) where: Base-Base interactions energy: -206.927 where: short stacking energy: -80.574 Base-Backbone interact. energy: -1.975 local terms energy: -113.721422 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -313.016579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.016579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.181920 (E_RNA) where: Base-Base interactions energy: -203.591 where: short stacking energy: -83.421 Base-Backbone interact. energy: -0.252 local terms energy: -109.338948 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.165 (S_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: 50 Temperature: 1.350000 Total energy: -307.445655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.445655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.780543 (E_RNA) where: Base-Base interactions energy: -195.091 where: short stacking energy: -75.456 Base-Backbone interact. energy: 0.184 local terms energy: -112.873722 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -365.716119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.716119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.001833 (E_RNA) where: Base-Base interactions energy: -231.103 where: short stacking energy: -105.072 Base-Backbone interact. energy: -0.791 local terms energy: -134.108133 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -371.353532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.353532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.765356 (E_RNA) where: Base-Base interactions energy: -231.446 where: short stacking energy: -103.395 Base-Backbone interact. energy: -0.228 local terms energy: -140.090831 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.412 (S_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: 51 Temperature: 1.000000 Total energy: -363.490250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.490250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.861517 (E_RNA) where: Base-Base interactions energy: -227.304 where: short stacking energy: -104.784 Base-Backbone interact. energy: 1.274 local terms energy: -137.831649 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -348.747097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.747097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.842019 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -94.101 Base-Backbone interact. energy: -0.301 local terms energy: -124.467710 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -339.073935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.073935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.303518 (E_RNA) where: Base-Base interactions energy: -219.041 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.422 local terms energy: -119.840254 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -337.348564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.348564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.626698 (E_RNA) where: Base-Base interactions energy: -215.343 where: short stacking energy: -88.538 Base-Backbone interact. energy: -1.270 local terms energy: -121.012976 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -323.785987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.785987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.017275 (E_RNA) where: Base-Base interactions energy: -209.495 where: short stacking energy: -89.259 Base-Backbone interact. energy: -0.091 local terms energy: -114.431020 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.231 (S_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: 51 Temperature: 1.250000 Total energy: -319.893384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.893384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.936758 (E_RNA) where: Base-Base interactions energy: -203.822 where: short stacking energy: -81.080 Base-Backbone interact. energy: 0.216 local terms energy: -116.330831 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -310.681572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.681572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.945352 (E_RNA) where: Base-Base interactions energy: -199.084 where: short stacking energy: -83.349 Base-Backbone interact. energy: -0.324 local terms energy: -111.537179 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.264 (S_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: 51 Temperature: 1.350000 Total energy: -295.643820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.643820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.844808 (E_RNA) where: Base-Base interactions energy: -203.582 where: short stacking energy: -76.546 Base-Backbone interact. energy: -1.636 local terms energy: -90.626226 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -372.066832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.066832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.152301 (E_RNA) where: Base-Base interactions energy: -236.115 where: short stacking energy: -102.739 Base-Backbone interact. energy: -0.790 local terms energy: -135.246938 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -372.168801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.168801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.215151 (E_RNA) where: Base-Base interactions energy: -238.820 where: short stacking energy: -110.817 Base-Backbone interact. energy: -0.014 local terms energy: -133.380684 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.046 (S_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: 52 Temperature: 1.000000 Total energy: -356.287658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.287658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.695457 (E_RNA) where: Base-Base interactions energy: -224.763 where: short stacking energy: -90.970 Base-Backbone interact. energy: -0.973 local terms energy: -130.960184 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -343.810138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.810138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.096079 (E_RNA) where: Base-Base interactions energy: -227.517 where: short stacking energy: -94.650 Base-Backbone interact. energy: -0.573 local terms energy: -116.006545 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -340.960111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.960111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.005563 (E_RNA) where: Base-Base interactions energy: -204.053 where: short stacking energy: -79.323 Base-Backbone interact. energy: -0.123 local terms energy: -136.829416 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -337.586479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.586479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.043419 (E_RNA) where: Base-Base interactions energy: -216.403 where: short stacking energy: -88.308 Base-Backbone interact. energy: 0.266 local terms energy: -121.906012 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -321.666362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.666362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.704364 (E_RNA) where: Base-Base interactions energy: -204.663 where: short stacking energy: -79.720 Base-Backbone interact. energy: -0.210 local terms energy: -116.831161 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -316.990711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.990711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.178451 (E_RNA) where: Base-Base interactions energy: -197.516 where: short stacking energy: -83.965 Base-Backbone interact. energy: -0.260 local terms energy: -119.402762 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -317.362944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.362944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.540759 (E_RNA) where: Base-Base interactions energy: -198.422 where: short stacking energy: -81.076 Base-Backbone interact. energy: 0.876 local terms energy: -119.994572 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -312.364989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.364989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.398906 (E_RNA) where: Base-Base interactions energy: -209.062 where: short stacking energy: -86.517 Base-Backbone interact. energy: -0.680 local terms energy: -102.656636 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.034 (S_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: 53 Temperature: 0.900000 Total energy: -381.911704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.911704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.089875 (E_RNA) where: Base-Base interactions energy: -238.633 where: short stacking energy: -110.389 Base-Backbone interact. energy: -0.135 local terms energy: -143.321611 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -373.151163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.151163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.226523 (E_RNA) where: Base-Base interactions energy: -237.181 where: short stacking energy: -111.043 Base-Backbone interact. energy: -0.742 local terms energy: -135.303732 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -350.865563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.865563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.935003 (E_RNA) where: Base-Base interactions energy: -219.344 where: short stacking energy: -98.881 Base-Backbone interact. energy: -0.804 local terms energy: -130.786986 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -350.147395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.147395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.218019 (E_RNA) where: Base-Base interactions energy: -216.540 where: short stacking energy: -90.470 Base-Backbone interact. energy: -1.230 local terms energy: -132.448451 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -332.383446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.383446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.843753 (E_RNA) where: Base-Base interactions energy: -217.287 where: short stacking energy: -96.904 Base-Backbone interact. energy: -0.678 local terms energy: -114.878639 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.460 (S_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: 53 Temperature: 1.150000 Total energy: -343.746698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.746698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.937334 (E_RNA) where: Base-Base interactions energy: -216.031 where: short stacking energy: -95.968 Base-Backbone interact. energy: -1.535 local terms energy: -126.370555 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 0.191 (S_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: 53 Temperature: 1.200000 Total energy: -331.230196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.230196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.403511 (E_RNA) where: Base-Base interactions energy: -215.062 where: short stacking energy: -92.323 Base-Backbone interact. energy: -1.362 local terms energy: -114.979822 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.173 (S_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: 53 Temperature: 1.250000 Total energy: -321.799053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.799053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.054482 (E_RNA) where: Base-Base interactions energy: -212.730 where: short stacking energy: -94.093 Base-Backbone interact. energy: -0.192 local terms energy: -109.132870 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -310.357605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.357605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.540344 (E_RNA) where: Base-Base interactions energy: -203.223 where: short stacking energy: -87.932 Base-Backbone interact. energy: 0.046 local terms energy: -107.363658 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -315.861484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.861484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.016701 (E_RNA) where: Base-Base interactions energy: -206.315 where: short stacking energy: -80.716 Base-Backbone interact. energy: 0.449 local terms energy: -110.151215 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.155 (S_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: 54 Temperature: 0.900000 Total energy: -384.416426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.416426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.654150 (E_RNA) where: Base-Base interactions energy: -243.282 where: short stacking energy: -102.601 Base-Backbone interact. energy: -2.830 local terms energy: -138.541495 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -359.558391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.558391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.596263 (E_RNA) where: Base-Base interactions energy: -232.529 where: short stacking energy: -100.812 Base-Backbone interact. energy: 0.620 local terms energy: -127.687723 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -352.462361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.462361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.661539 (E_RNA) where: Base-Base interactions energy: -228.901 where: short stacking energy: -94.439 Base-Backbone interact. energy: -1.002 local terms energy: -122.758492 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -350.350057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.350057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.392499 (E_RNA) where: Base-Base interactions energy: -230.290 where: short stacking energy: -94.505 Base-Backbone interact. energy: -0.155 local terms energy: -119.948084 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -338.091044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.091044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.267992 (E_RNA) where: Base-Base interactions energy: -223.072 where: short stacking energy: -85.476 Base-Backbone interact. energy: 0.578 local terms energy: -115.774161 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -331.143007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.143007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.166136 (E_RNA) where: Base-Base interactions energy: -209.580 where: short stacking energy: -86.048 Base-Backbone interact. energy: -0.253 local terms energy: -121.333418 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -342.783622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.783622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.070923 (E_RNA) where: Base-Base interactions energy: -221.892 where: short stacking energy: -96.663 Base-Backbone interact. energy: -1.995 local terms energy: -119.183642 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.287 (S_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: 54 Temperature: 1.250000 Total energy: -303.582178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.582178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.794795 (E_RNA) where: Base-Base interactions energy: -209.350 where: short stacking energy: -91.789 Base-Backbone interact. energy: -0.265 local terms energy: -94.180288 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -312.951995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.951995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.175457 (E_RNA) where: Base-Base interactions energy: -202.548 where: short stacking energy: -83.059 Base-Backbone interact. energy: 0.062 local terms energy: -110.689844 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.223 (S_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: 54 Temperature: 1.350000 Total energy: -301.883636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.883636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.968705 (E_RNA) where: Base-Base interactions energy: -195.077 where: short stacking energy: -70.211 Base-Backbone interact. energy: -0.350 local terms energy: -106.541603 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -384.096249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.096249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.237515 (E_RNA) where: Base-Base interactions energy: -246.060 where: short stacking energy: -112.531 Base-Backbone interact. energy: -0.384 local terms energy: -137.793660 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -358.012137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.012137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.072086 (E_RNA) where: Base-Base interactions energy: -228.928 where: short stacking energy: -90.622 Base-Backbone interact. energy: -1.153 local terms energy: -127.991070 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -355.089770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.089770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.178978 (E_RNA) where: Base-Base interactions energy: -225.035 where: short stacking energy: -95.833 Base-Backbone interact. energy: 0.358 local terms energy: -130.502002 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -350.712026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.712026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.953101 (E_RNA) where: Base-Base interactions energy: -230.903 where: short stacking energy: -100.573 Base-Backbone interact. energy: 0.006 local terms energy: -120.056474 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.241 (S_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: 55 Temperature: 1.100000 Total energy: -345.079339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.079339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.226271 (E_RNA) where: Base-Base interactions energy: -227.726 where: short stacking energy: -100.117 Base-Backbone interact. energy: -0.356 local terms energy: -117.144287 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.147 (S_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: 55 Temperature: 1.150000 Total energy: -330.804182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.804182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.044704 (E_RNA) where: Base-Base interactions energy: -199.719 where: short stacking energy: -81.051 Base-Backbone interact. energy: -0.167 local terms energy: -131.159213 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -331.588867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.588867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.669560 (E_RNA) where: Base-Base interactions energy: -210.321 where: short stacking energy: -83.780 Base-Backbone interact. energy: -0.667 local terms energy: -120.681652 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -311.473973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.473973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.576042 (E_RNA) where: Base-Base interactions energy: -199.437 where: short stacking energy: -86.952 Base-Backbone interact. energy: 0.464 local terms energy: -113.602357 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -318.483797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.483797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.653015 (E_RNA) where: Base-Base interactions energy: -209.750 where: short stacking energy: -85.749 Base-Backbone interact. energy: -1.181 local terms energy: -107.721526 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.169 (S_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: 55 Temperature: 1.350000 Total energy: -297.977159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.977159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.157208 (E_RNA) where: Base-Base interactions energy: -193.788 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.509 local terms energy: -104.860075 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -375.621609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.621609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.685008 (E_RNA) where: Base-Base interactions energy: -237.012 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.862 local terms energy: -137.811770 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -367.474921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.474921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.859440 (E_RNA) where: Base-Base interactions energy: -233.802 where: short stacking energy: -108.636 Base-Backbone interact. energy: -0.099 local terms energy: -133.958484 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -355.394242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.394242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.428729 (E_RNA) where: Base-Base interactions energy: -218.754 where: short stacking energy: -91.864 Base-Backbone interact. energy: -1.011 local terms energy: -135.664381 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -349.133827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.133827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.137960 (E_RNA) where: Base-Base interactions energy: -226.026 where: short stacking energy: -90.626 Base-Backbone interact. energy: -0.354 local terms energy: -122.757473 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.004 (S_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: 56 Temperature: 1.100000 Total energy: -331.296371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.296371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.449914 (E_RNA) where: Base-Base interactions energy: -218.877 where: short stacking energy: -93.114 Base-Backbone interact. energy: -1.012 local terms energy: -111.560271 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.154 (S_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: 56 Temperature: 1.150000 Total energy: -326.695588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.695588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.241795 (E_RNA) where: Base-Base interactions energy: -209.196 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.580 local terms energy: -117.465228 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -317.881376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.881376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.077724 (E_RNA) where: Base-Base interactions energy: -194.985 where: short stacking energy: -80.679 Base-Backbone interact. energy: -0.509 local terms energy: -122.583703 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -325.813587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.813587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.953635 (E_RNA) where: Base-Base interactions energy: -220.508 where: short stacking energy: -97.334 Base-Backbone interact. energy: -0.266 local terms energy: -105.179761 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -327.107034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.107034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.240074 (E_RNA) where: Base-Base interactions energy: -217.396 where: short stacking energy: -89.280 Base-Backbone interact. energy: 1.059 local terms energy: -110.903607 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -305.049373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.049373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.102164 (E_RNA) where: Base-Base interactions energy: -199.185 where: short stacking energy: -80.863 Base-Backbone interact. energy: -0.423 local terms energy: -105.494032 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -382.618714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.618714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.655198 (E_RNA) where: Base-Base interactions energy: -242.099 where: short stacking energy: -107.257 Base-Backbone interact. energy: -0.195 local terms energy: -140.360891 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -360.747219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.747219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.916267 (E_RNA) where: Base-Base interactions energy: -227.006 where: short stacking energy: -96.593 Base-Backbone interact. energy: -0.621 local terms energy: -133.288952 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -353.462423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.462423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.017575 (E_RNA) where: Base-Base interactions energy: -225.633 where: short stacking energy: -100.483 Base-Backbone interact. energy: -0.208 local terms energy: -128.177456 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -344.759847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.759847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.069832 (E_RNA) where: Base-Base interactions energy: -221.494 where: short stacking energy: -90.914 Base-Backbone interact. energy: -0.340 local terms energy: -123.235498 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -336.885176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.885176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.344135 (E_RNA) where: Base-Base interactions energy: -218.571 where: short stacking energy: -99.558 Base-Backbone interact. energy: 2.496 local terms energy: -121.269187 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.459 (S_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: 57 Temperature: 1.150000 Total energy: -336.414936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.414936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.661649 (E_RNA) where: Base-Base interactions energy: -205.752 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.537 local terms energy: -130.372983 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -310.107650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.107650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.343761 (E_RNA) where: Base-Base interactions energy: -198.117 where: short stacking energy: -82.416 Base-Backbone interact. energy: -1.574 local terms energy: -111.652635 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -313.834848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.834848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.843353 (E_RNA) where: Base-Base interactions energy: -204.635 where: short stacking energy: -86.517 Base-Backbone interact. energy: -0.909 local terms energy: -108.299296 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -323.351063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.351063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.501338 (E_RNA) where: Base-Base interactions energy: -212.692 where: short stacking energy: -87.128 Base-Backbone interact. energy: -0.995 local terms energy: -109.813840 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -318.073299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.073299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.223567 (E_RNA) where: Base-Base interactions energy: -222.698 where: short stacking energy: -95.680 Base-Backbone interact. energy: -1.719 local terms energy: -93.807428 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -381.751491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.751491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.751491 (E_RNA) where: Base-Base interactions energy: -246.467 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.071 local terms energy: -135.214055 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -35.855 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: 58 Temperature: 0.950000 Total energy: -366.980053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.980053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.117094 (E_RNA) where: Base-Base interactions energy: -236.718 where: short stacking energy: -102.105 Base-Backbone interact. energy: -0.566 local terms energy: -129.833027 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -354.944657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.944657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.036632 (E_RNA) where: Base-Base interactions energy: -224.635 where: short stacking energy: -99.651 Base-Backbone interact. energy: -0.771 local terms energy: -129.631232 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -347.162249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.162249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.319506 (E_RNA) where: Base-Base interactions energy: -218.211 where: short stacking energy: -92.429 Base-Backbone interact. energy: -1.169 local terms energy: -127.939517 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -334.864125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.864125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.204209 (E_RNA) where: Base-Base interactions energy: -214.462 where: short stacking energy: -85.424 Base-Backbone interact. energy: -0.637 local terms energy: -120.105399 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -332.026877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.026877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.069984 (E_RNA) where: Base-Base interactions energy: -212.413 where: short stacking energy: -84.377 Base-Backbone interact. energy: 0.645 local terms energy: -120.302871 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -331.418623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.418623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.445244 (E_RNA) where: Base-Base interactions energy: -210.784 where: short stacking energy: -88.166 Base-Backbone interact. energy: -1.422 local terms energy: -119.239494 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.027 (S_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: 58 Temperature: 1.250000 Total energy: -319.255715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.255715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.466811 (E_RNA) where: Base-Base interactions energy: -217.601 where: short stacking energy: -92.223 Base-Backbone interact. energy: -0.742 local terms energy: -101.123597 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -319.425437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.425437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.903702 (E_RNA) where: Base-Base interactions energy: -210.135 where: short stacking energy: -90.685 Base-Backbone interact. energy: 1.593 local terms energy: -111.362056 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.478 (S_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: 58 Temperature: 1.350000 Total energy: -307.136093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.136093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.355301 (E_RNA) where: Base-Base interactions energy: -197.368 where: short stacking energy: -73.898 Base-Backbone interact. energy: -0.239 local terms energy: -109.748599 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -362.572157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.572157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.575251 (E_RNA) where: Base-Base interactions energy: -231.525 where: short stacking energy: -106.216 Base-Backbone interact. energy: -0.471 local terms energy: -130.579525 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -362.125332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.125332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.125332 (E_RNA) where: Base-Base interactions energy: -225.094 where: short stacking energy: -96.592 Base-Backbone interact. energy: -0.723 local terms energy: -136.308222 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -30.478 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -359.880244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.880244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.245557 (E_RNA) where: Base-Base interactions energy: -232.916 where: short stacking energy: -105.075 Base-Backbone interact. energy: -0.362 local terms energy: -126.967783 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.365 (S_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: -348.870758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.870758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.373224 (E_RNA) where: Base-Base interactions energy: -225.225 where: short stacking energy: -96.155 Base-Backbone interact. energy: -0.629 local terms energy: -123.520075 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -333.562350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.562350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.908483 (E_RNA) where: Base-Base interactions energy: -210.592 where: short stacking energy: -80.119 Base-Backbone interact. energy: -0.725 local terms energy: -122.591203 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.346 (S_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: 59 Temperature: 1.150000 Total energy: -333.187123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.187123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.315757 (E_RNA) where: Base-Base interactions energy: -230.610 where: short stacking energy: -98.213 Base-Backbone interact. energy: 1.281 local terms energy: -103.987635 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -322.383433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.383433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.531250 (E_RNA) where: Base-Base interactions energy: -216.052 where: short stacking energy: -94.614 Base-Backbone interact. energy: -0.522 local terms energy: -105.957076 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -317.936262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.936262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.037177 (E_RNA) where: Base-Base interactions energy: -208.693 where: short stacking energy: -82.523 Base-Backbone interact. energy: -1.933 local terms energy: -107.411913 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -318.238392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.238392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.391814 (E_RNA) where: Base-Base interactions energy: -202.904 where: short stacking energy: -80.434 Base-Backbone interact. energy: 1.534 local terms energy: -117.021878 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -303.266406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.266406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.365949 (E_RNA) where: Base-Base interactions energy: -195.459 where: short stacking energy: -76.852 Base-Backbone interact. energy: -1.212 local terms energy: -107.695690 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -373.869359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.869359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.942240 (E_RNA) where: Base-Base interactions energy: -236.072 where: short stacking energy: -105.419 Base-Backbone interact. energy: -0.589 local terms energy: -137.280822 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -356.401981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.401981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.415960 (E_RNA) where: Base-Base interactions energy: -224.087 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.623 local terms energy: -131.705612 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -353.764903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.764903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.948765 (E_RNA) where: Base-Base interactions energy: -227.089 where: short stacking energy: -101.287 Base-Backbone interact. energy: -0.089 local terms energy: -126.770421 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.184 (S_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: 60 Temperature: 1.050000 Total energy: -350.799679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.799679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.948105 (E_RNA) where: Base-Base interactions energy: -224.903 where: short stacking energy: -99.548 Base-Backbone interact. energy: -0.516 local terms energy: -125.528886 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.148 (S_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: 60 Temperature: 1.100000 Total energy: -339.353964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.353964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.594598 (E_RNA) where: Base-Base interactions energy: -209.837 where: short stacking energy: -88.108 Base-Backbone interact. energy: -0.293 local terms energy: -129.464618 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -330.524341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.524341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.705087 (E_RNA) where: Base-Base interactions energy: -218.529 where: short stacking energy: -88.247 Base-Backbone interact. energy: -0.340 local terms energy: -111.836033 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -319.659222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.659222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.046980 (E_RNA) where: Base-Base interactions energy: -207.746 where: short stacking energy: -87.041 Base-Backbone interact. energy: -0.298 local terms energy: -112.003004 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -325.998295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.998295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.229009 (E_RNA) where: Base-Base interactions energy: -214.752 where: short stacking energy: -88.867 Base-Backbone interact. energy: -0.225 local terms energy: -111.251414 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -306.629167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.629167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.191841 (E_RNA) where: Base-Base interactions energy: -200.510 where: short stacking energy: -79.103 Base-Backbone interact. energy: -0.208 local terms energy: -106.473219 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -305.476053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.476053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.718198 (E_RNA) where: Base-Base interactions energy: -198.963 where: short stacking energy: -83.964 Base-Backbone interact. energy: 1.211 local terms energy: -107.965442 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -381.694973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.694973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.834217 (E_RNA) where: Base-Base interactions energy: -244.503 where: short stacking energy: -116.100 Base-Backbone interact. energy: -2.727 local terms energy: -134.604076 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -366.920641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.920641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.087149 (E_RNA) where: Base-Base interactions energy: -236.237 where: short stacking energy: -104.985 Base-Backbone interact. energy: -1.113 local terms energy: -129.736337 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -352.934030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.934030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.158752 (E_RNA) where: Base-Base interactions energy: -222.611 where: short stacking energy: -100.121 Base-Backbone interact. energy: -0.797 local terms energy: -129.750824 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -348.451753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.451753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.486518 (E_RNA) where: Base-Base interactions energy: -213.921 where: short stacking energy: -91.186 Base-Backbone interact. energy: -0.477 local terms energy: -134.088083 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.035 (S_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: 61 Temperature: 1.100000 Total energy: -330.773174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.773174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.083765 (E_RNA) where: Base-Base interactions energy: -214.083 where: short stacking energy: -94.265 Base-Backbone interact. energy: -1.331 local terms energy: -115.669929 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. 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: -344.838010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.838010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.033241 (E_RNA) where: Base-Base interactions energy: -211.965 where: short stacking energy: -89.339 Base-Backbone interact. energy: -0.433 local terms energy: -132.635018 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.195 (S_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: 61 Temperature: 1.200000 Total energy: -323.130816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.130816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.289797 (E_RNA) where: Base-Base interactions energy: -213.687 where: short stacking energy: -86.900 Base-Backbone interact. energy: 0.340 local terms energy: -109.942672 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -318.203583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.203583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.544314 (E_RNA) where: Base-Base interactions energy: -200.261 where: short stacking energy: -87.678 Base-Backbone interact. energy: -1.132 local terms energy: -117.150449 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -305.627932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.627932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.290425 (E_RNA) where: Base-Base interactions energy: -190.225 where: short stacking energy: -76.633 Base-Backbone interact. energy: -0.830 local terms energy: -115.236294 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -310.914533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.914533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.150802 (E_RNA) where: Base-Base interactions energy: -205.365 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.311 local terms energy: -105.475263 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -367.783310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.783310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.827330 (E_RNA) where: Base-Base interactions energy: -234.217 where: short stacking energy: -100.451 Base-Backbone interact. energy: -1.103 local terms energy: -132.507422 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -375.188614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.188614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.354066 (E_RNA) where: Base-Base interactions energy: -237.220 where: short stacking energy: -113.471 Base-Backbone interact. energy: -0.098 local terms energy: -138.036240 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -356.962228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.962228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.168390 (E_RNA) where: Base-Base interactions energy: -234.354 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.897 local terms energy: -121.917576 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -347.428895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.428895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.646883 (E_RNA) where: Base-Base interactions energy: -226.357 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.649 local terms energy: -120.641868 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -339.948016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.948016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.333189 (E_RNA) where: Base-Base interactions energy: -215.243 where: short stacking energy: -87.035 Base-Backbone interact. energy: -0.574 local terms energy: -124.516344 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -323.984777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.984777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.223488 (E_RNA) where: Base-Base interactions energy: -210.394 where: short stacking energy: -87.915 Base-Backbone interact. energy: -1.308 local terms energy: -112.522102 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -321.269645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.269645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.354892 (E_RNA) where: Base-Base interactions energy: -203.114 where: short stacking energy: -81.544 Base-Backbone interact. energy: -0.641 local terms energy: -117.600123 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.085 (S_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: 62 Temperature: 1.250000 Total energy: -329.526414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.526414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.966436 (E_RNA) where: Base-Base interactions energy: -204.745 where: short stacking energy: -84.283 Base-Backbone interact. energy: -0.270 local terms energy: -124.950818 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -311.987142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.987142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.934387 (E_RNA) where: Base-Base interactions energy: -199.192 where: short stacking energy: -89.734 Base-Backbone interact. energy: -0.303 local terms energy: -113.439405 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.947 (S_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: -294.753372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.753372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.509687 (E_RNA) where: Base-Base interactions energy: -192.042 where: short stacking energy: -70.357 Base-Backbone interact. energy: -0.449 local terms energy: -103.018841 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -371.707382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.707382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.741723 (E_RNA) where: Base-Base interactions energy: -238.983 where: short stacking energy: -105.959 Base-Backbone interact. energy: -1.534 local terms energy: -131.223877 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -367.923697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.923697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.049559 (E_RNA) where: Base-Base interactions energy: -249.229 where: short stacking energy: -110.077 Base-Backbone interact. energy: 0.293 local terms energy: -119.113845 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -356.179588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.179588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.218072 (E_RNA) where: Base-Base interactions energy: -218.471 where: short stacking energy: -87.640 Base-Backbone interact. energy: -0.986 local terms energy: -136.761387 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.038 (S_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: 63 Temperature: 1.050000 Total energy: -348.188107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.188107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.371987 (E_RNA) where: Base-Base interactions energy: -228.105 where: short stacking energy: -96.122 Base-Backbone interact. energy: -0.129 local terms energy: -120.138596 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.184 (S_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: 63 Temperature: 1.100000 Total energy: -342.948832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.948832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.201520 (E_RNA) where: Base-Base interactions energy: -214.420 where: short stacking energy: -89.147 Base-Backbone interact. energy: -1.026 local terms energy: -127.755548 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -331.587330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.587330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.786785 (E_RNA) where: Base-Base interactions energy: -210.688 where: short stacking energy: -84.278 Base-Backbone interact. energy: -0.929 local terms energy: -120.170422 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -318.182946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.182946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.274056 (E_RNA) where: Base-Base interactions energy: -206.334 where: short stacking energy: -88.294 Base-Backbone interact. energy: -0.285 local terms energy: -111.655067 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -318.748041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.748041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.635747 (E_RNA) where: Base-Base interactions energy: -201.752 where: short stacking energy: -82.994 Base-Backbone interact. energy: -2.005 local terms energy: -115.878239 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -309.168377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.168377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.334993 (E_RNA) where: Base-Base interactions energy: -194.453 where: short stacking energy: -74.050 Base-Backbone interact. energy: 1.721 local terms energy: -116.602358 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -305.282870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.282870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.515882 (E_RNA) where: Base-Base interactions energy: -195.161 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.423 local terms energy: -109.931811 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.233 (S_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: 64 Temperature: 0.900000 Total energy: -386.754681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.754681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.771598 (E_RNA) where: Base-Base interactions energy: -246.190 where: short stacking energy: -113.102 Base-Backbone interact. energy: -0.726 local terms energy: -139.855281 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -366.708149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.708149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.766351 (E_RNA) where: Base-Base interactions energy: -231.747 where: short stacking energy: -102.344 Base-Backbone interact. energy: -0.686 local terms energy: -134.333247 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -359.320368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.320368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.389211 (E_RNA) where: Base-Base interactions energy: -220.470 where: short stacking energy: -100.728 Base-Backbone interact. energy: -0.112 local terms energy: -138.807165 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -348.032952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.032952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.378741 (E_RNA) where: Base-Base interactions energy: -228.905 where: short stacking energy: -106.105 Base-Backbone interact. energy: -0.164 local terms energy: -119.309188 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -334.231020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.231020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.362498 (E_RNA) where: Base-Base interactions energy: -211.899 where: short stacking energy: -87.577 Base-Backbone interact. energy: -0.641 local terms energy: -121.822354 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.131 (S_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: 64 Temperature: 1.150000 Total energy: -340.611693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.611693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.648412 (E_RNA) where: Base-Base interactions energy: -215.738 where: short stacking energy: -89.028 Base-Backbone interact. energy: 0.852 local terms energy: -125.762491 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -324.139069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.139069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.272790 (E_RNA) where: Base-Base interactions energy: -205.683 where: short stacking energy: -91.825 Base-Backbone interact. energy: 1.469 local terms energy: -120.058702 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.134 (S_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: 64 Temperature: 1.250000 Total energy: -324.174107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.174107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.432236 (E_RNA) where: Base-Base interactions energy: -213.494 where: short stacking energy: -83.712 Base-Backbone interact. energy: -0.869 local terms energy: -110.069265 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.258 (S_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: -315.257770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.257770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.513887 (E_RNA) where: Base-Base interactions energy: -215.353 where: short stacking energy: -91.665 Base-Backbone interact. energy: -0.387 local terms energy: -99.773701 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.256 (S_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: -312.296332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.296332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.648404 (E_RNA) where: Base-Base interactions energy: -194.037 where: short stacking energy: -77.568 Base-Backbone interact. energy: -0.133 local terms energy: -118.478696 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -377.272848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.272848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.516593 (E_RNA) where: Base-Base interactions energy: -245.547 where: short stacking energy: -109.323 Base-Backbone interact. energy: -1.484 local terms energy: -130.484941 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -371.389285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.389285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.575182 (E_RNA) where: Base-Base interactions energy: -236.294 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.201 local terms energy: -135.079801 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -349.626746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.626746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.635267 (E_RNA) where: Base-Base interactions energy: -221.533 where: short stacking energy: -94.850 Base-Backbone interact. energy: -0.450 local terms energy: -127.652591 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -350.552205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.552205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.612217 (E_RNA) where: Base-Base interactions energy: -222.643 where: short stacking energy: -92.182 Base-Backbone interact. energy: -1.428 local terms energy: -126.541754 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -331.045617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.045617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.432520 (E_RNA) where: Base-Base interactions energy: -212.684 where: short stacking energy: -90.429 Base-Backbone interact. energy: -0.427 local terms energy: -118.321975 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -340.095110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.095110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.446849 (E_RNA) where: Base-Base interactions energy: -217.924 where: short stacking energy: -93.047 Base-Backbone interact. energy: 0.106 local terms energy: -122.628716 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -325.804604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.804604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.895729 (E_RNA) where: Base-Base interactions energy: -215.720 where: short stacking energy: -93.017 Base-Backbone interact. energy: -0.035 local terms energy: -110.141255 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -312.197224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.197224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.379881 (E_RNA) where: Base-Base interactions energy: -208.634 where: short stacking energy: -83.778 Base-Backbone interact. energy: -0.369 local terms energy: -103.376911 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -320.959054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.959054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.586006 (E_RNA) where: Base-Base interactions energy: -195.951 where: short stacking energy: -75.890 Base-Backbone interact. energy: -1.939 local terms energy: -123.696630 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.627 (S_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: -308.187478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.187478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.429862 (E_RNA) where: Base-Base interactions energy: -203.595 where: short stacking energy: -83.679 Base-Backbone interact. energy: -0.260 local terms energy: -104.574869 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -373.269082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.269082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.657167 (E_RNA) where: Base-Base interactions energy: -230.239 where: short stacking energy: -105.559 Base-Backbone interact. energy: -0.828 local terms energy: -142.589782 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.388 (S_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: 66 Temperature: 0.950000 Total energy: -360.939376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.939376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.050055 (E_RNA) where: Base-Base interactions energy: -236.798 where: short stacking energy: -101.137 Base-Backbone interact. energy: -0.606 local terms energy: -123.645908 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -350.534409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.534409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.720578 (E_RNA) where: Base-Base interactions energy: -221.721 where: short stacking energy: -98.345 Base-Backbone interact. energy: -0.676 local terms energy: -128.323355 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -350.361690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.361690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.368432 (E_RNA) where: Base-Base interactions energy: -225.054 where: short stacking energy: -101.749 Base-Backbone interact. energy: -0.168 local terms energy: -125.146401 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -341.386988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.386988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.804154 (E_RNA) where: Base-Base interactions energy: -209.077 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.493 local terms energy: -132.233506 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.417 (S_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: 66 Temperature: 1.150000 Total energy: -333.295595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.295595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.424442 (E_RNA) where: Base-Base interactions energy: -206.285 where: short stacking energy: -86.797 Base-Backbone interact. energy: -0.216 local terms energy: -126.923571 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -322.997510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.997510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.150695 (E_RNA) where: Base-Base interactions energy: -212.418 where: short stacking energy: -88.205 Base-Backbone interact. energy: -1.104 local terms energy: -109.628535 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -315.037990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.037990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.611439 (E_RNA) where: Base-Base interactions energy: -201.818 where: short stacking energy: -72.623 Base-Backbone interact. energy: -0.668 local terms energy: -113.125393 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.573 (S_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: -316.439458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.439458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.467748 (E_RNA) where: Base-Base interactions energy: -201.033 where: short stacking energy: -80.198 Base-Backbone interact. energy: 0.385 local terms energy: -115.819603 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.028 (S_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: 66 Temperature: 1.350000 Total energy: -317.895992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.895992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.025037 (E_RNA) where: Base-Base interactions energy: -214.180 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.317 local terms energy: -103.527539 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -381.418400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.418400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.473709 (E_RNA) where: Base-Base interactions energy: -242.705 where: short stacking energy: -112.393 Base-Backbone interact. energy: -0.045 local terms energy: -138.722860 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -359.299510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.299510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.307781 (E_RNA) where: Base-Base interactions energy: -233.181 where: short stacking energy: -100.361 Base-Backbone interact. energy: -1.060 local terms energy: -125.066949 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -359.285281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.285281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.500207 (E_RNA) where: Base-Base interactions energy: -225.857 where: short stacking energy: -93.977 Base-Backbone interact. energy: -1.059 local terms energy: -132.584112 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 0.215 (S_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: 67 Temperature: 1.050000 Total energy: -343.478545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.478545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.604389 (E_RNA) where: Base-Base interactions energy: -225.416 where: short stacking energy: -91.914 Base-Backbone interact. energy: -0.156 local terms energy: -118.032436 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.126 (S_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: 67 Temperature: 1.100000 Total energy: -339.055086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.055086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.284148 (E_RNA) where: Base-Base interactions energy: -220.481 where: short stacking energy: -89.478 Base-Backbone interact. energy: -0.215 local terms energy: -118.588078 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -334.552110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.552110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.697721 (E_RNA) where: Base-Base interactions energy: -215.656 where: short stacking energy: -93.615 Base-Backbone interact. energy: -0.534 local terms energy: -118.507607 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.146 (S_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: 67 Temperature: 1.200000 Total energy: -325.872846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.872846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.076676 (E_RNA) where: Base-Base interactions energy: -212.208 where: short stacking energy: -76.560 Base-Backbone interact. energy: -2.110 local terms energy: -111.759430 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -309.816627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.816627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.398213 (E_RNA) where: Base-Base interactions energy: -206.694 where: short stacking energy: -85.956 Base-Backbone interact. energy: -0.203 local terms energy: -103.500930 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -307.088414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.088414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.761883 (E_RNA) where: Base-Base interactions energy: -202.219 where: short stacking energy: -84.733 Base-Backbone interact. energy: -0.101 local terms energy: -105.441513 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -313.233866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.233866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.438348 (E_RNA) where: Base-Base interactions energy: -205.946 where: short stacking energy: -85.770 Base-Backbone interact. energy: 1.467 local terms energy: -108.959443 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -381.146050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.146050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.257729 (E_RNA) where: Base-Base interactions energy: -248.167 where: short stacking energy: -103.055 Base-Backbone interact. energy: -1.322 local terms energy: -131.768186 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.112 (S_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: 68 Temperature: 0.950000 Total energy: -365.028329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.028329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.412110 (E_RNA) where: Base-Base interactions energy: -240.604 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.125 local terms energy: -124.683180 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.384 (S_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: 68 Temperature: 1.000000 Total energy: -371.499654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.499654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.524657 (E_RNA) where: Base-Base interactions energy: -233.901 where: short stacking energy: -103.521 Base-Backbone interact. energy: -0.192 local terms energy: -137.431712 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -348.685381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.685381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.706468 (E_RNA) where: Base-Base interactions energy: -226.634 where: short stacking energy: -96.516 Base-Backbone interact. energy: -0.310 local terms energy: -121.762377 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -340.380139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.380139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.487422 (E_RNA) where: Base-Base interactions energy: -215.858 where: short stacking energy: -88.240 Base-Backbone interact. energy: -1.041 local terms energy: -123.589060 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -328.889677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.889677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.169390 (E_RNA) where: Base-Base interactions energy: -206.424 where: short stacking energy: -85.251 Base-Backbone interact. energy: -1.604 local terms energy: -121.140775 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -324.851592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.851592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.763701 (E_RNA) where: Base-Base interactions energy: -205.432 where: short stacking energy: -88.773 Base-Backbone interact. energy: -0.290 local terms energy: -120.042558 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -330.270002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.270002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.352179 (E_RNA) where: Base-Base interactions energy: -197.465 where: short stacking energy: -85.212 Base-Backbone interact. energy: -1.012 local terms energy: -131.875054 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -335.003249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.003249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.386184 (E_RNA) where: Base-Base interactions energy: -216.289 where: short stacking energy: -91.117 Base-Backbone interact. energy: 1.664 local terms energy: -120.761462 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.383 (S_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: 68 Temperature: 1.350000 Total energy: -295.266227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.266227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.856602 (E_RNA) where: Base-Base interactions energy: -183.461 where: short stacking energy: -66.185 Base-Backbone interact. energy: -0.393 local terms energy: -112.002044 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -368.318625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.318625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.542364 (E_RNA) where: Base-Base interactions energy: -229.426 where: short stacking energy: -100.931 Base-Backbone interact. energy: -1.506 local terms energy: -137.610740 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -362.799944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.799944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.270703 (E_RNA) where: Base-Base interactions energy: -231.510 where: short stacking energy: -102.043 Base-Backbone interact. energy: -0.253 local terms energy: -131.507487 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.471 (S_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: 69 Temperature: 1.000000 Total energy: -359.249320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.249320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.293499 (E_RNA) where: Base-Base interactions energy: -231.646 where: short stacking energy: -102.170 Base-Backbone interact. energy: -2.248 local terms energy: -125.399940 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -358.841451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.841451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.966011 (E_RNA) where: Base-Base interactions energy: -226.630 where: short stacking energy: -107.381 Base-Backbone interact. energy: -0.319 local terms energy: -132.017783 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -338.826706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.826706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.976586 (E_RNA) where: Base-Base interactions energy: -223.016 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.094 local terms energy: -115.866462 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -325.821582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.821582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.916892 (E_RNA) where: Base-Base interactions energy: -211.639 where: short stacking energy: -87.958 Base-Backbone interact. energy: -0.601 local terms energy: -113.677459 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -331.977489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.977489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.313732 (E_RNA) where: Base-Base interactions energy: -215.627 where: short stacking energy: -93.793 Base-Backbone interact. energy: -1.342 local terms energy: -115.344649 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -318.416140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.416140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.733317 (E_RNA) where: Base-Base interactions energy: -197.880 where: short stacking energy: -81.542 Base-Backbone interact. energy: -0.472 local terms energy: -120.381453 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.317 (S_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: 69 Temperature: 1.300000 Total energy: -315.614425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.614425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.668995 (E_RNA) where: Base-Base interactions energy: -209.744 where: short stacking energy: -85.733 Base-Backbone interact. energy: -0.843 local terms energy: -105.082039 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -300.130987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.130987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.326611 (E_RNA) where: Base-Base interactions energy: -189.983 where: short stacking energy: -80.228 Base-Backbone interact. energy: -0.170 local terms energy: -110.173582 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -366.334881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.334881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.424658 (E_RNA) where: Base-Base interactions energy: -229.792 where: short stacking energy: -103.260 Base-Backbone interact. energy: -0.769 local terms energy: -135.863227 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -368.436497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.436497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.995642 (E_RNA) where: Base-Base interactions energy: -228.588 where: short stacking energy: -99.866 Base-Backbone interact. energy: -2.688 local terms energy: -137.719496 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -350.642266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.642266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.003910 (E_RNA) where: Base-Base interactions energy: -224.824 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.047 local terms energy: -126.132339 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -348.191053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.191053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.201877 (E_RNA) where: Base-Base interactions energy: -221.285 where: short stacking energy: -90.381 Base-Backbone interact. energy: -0.408 local terms energy: -126.509634 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -343.897294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.897294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.998861 (E_RNA) where: Base-Base interactions energy: -222.897 where: short stacking energy: -94.730 Base-Backbone interact. energy: -1.349 local terms energy: -119.753151 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -341.328231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.328231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429742 (E_RNA) where: Base-Base interactions energy: -222.536 where: short stacking energy: -93.097 Base-Backbone interact. energy: -0.986 local terms energy: -117.907369 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -333.688051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.688051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.974238 (E_RNA) where: Base-Base interactions energy: -219.880 where: short stacking energy: -89.961 Base-Backbone interact. energy: -0.555 local terms energy: -113.538844 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -325.149757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.149757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.366736 (E_RNA) where: Base-Base interactions energy: -214.030 where: short stacking energy: -93.863 Base-Backbone interact. energy: -0.300 local terms energy: -111.037413 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.217 (S_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: -305.351291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.351291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.496929 (E_RNA) where: Base-Base interactions energy: -211.287 where: short stacking energy: -81.730 Base-Backbone interact. energy: -0.381 local terms energy: -93.828880 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.146 (S_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: 70 Temperature: 1.350000 Total energy: -316.200271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.200271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.942702 (E_RNA) where: Base-Base interactions energy: -202.300 where: short stacking energy: -86.474 Base-Backbone interact. energy: -0.240 local terms energy: -114.402399 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.742 (S_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: 71 Temperature: 0.900000 Total energy: -370.786972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.786972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.920826 (E_RNA) where: Base-Base interactions energy: -237.215 where: short stacking energy: -104.788 Base-Backbone interact. energy: -0.689 local terms energy: -133.016252 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.134 (S_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: 71 Temperature: 0.950000 Total energy: -359.485476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.485476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.565029 (E_RNA) where: Base-Base interactions energy: -233.160 where: short stacking energy: -94.186 Base-Backbone interact. energy: -0.046 local terms energy: -126.358834 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -356.780807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.780807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.920819 (E_RNA) where: Base-Base interactions energy: -232.694 where: short stacking energy: -102.543 Base-Backbone interact. energy: -2.468 local terms energy: -121.759245 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.140 (S_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: 71 Temperature: 1.050000 Total energy: -339.831829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.831829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.645319 (E_RNA) where: Base-Base interactions energy: -213.763 where: short stacking energy: -90.102 Base-Backbone interact. energy: -1.010 local terms energy: -125.871749 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -338.589884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.589884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.694200 (E_RNA) where: Base-Base interactions energy: -215.069 where: short stacking energy: -89.001 Base-Backbone interact. energy: -2.373 local terms energy: -121.252241 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.104 (S_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: 71 Temperature: 1.150000 Total energy: -326.633548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.633548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.753976 (E_RNA) where: Base-Base interactions energy: -199.016 where: short stacking energy: -81.217 Base-Backbone interact. energy: -0.797 local terms energy: -126.941324 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -316.140955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.140955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.210220 (E_RNA) where: Base-Base interactions energy: -204.801 where: short stacking energy: -82.748 Base-Backbone interact. energy: 0.124 local terms energy: -111.533688 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.069 (S_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: 71 Temperature: 1.250000 Total energy: -319.379373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.379373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.491661 (E_RNA) where: Base-Base interactions energy: -208.625 where: short stacking energy: -81.958 Base-Backbone interact. energy: -0.176 local terms energy: -110.690292 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -316.801204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.801204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.917974 (E_RNA) where: Base-Base interactions energy: -209.581 where: short stacking energy: -81.928 Base-Backbone interact. energy: -0.368 local terms energy: -106.968656 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -318.509439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.509439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.597751 (E_RNA) where: Base-Base interactions energy: -206.163 where: short stacking energy: -78.230 Base-Backbone interact. energy: -0.740 local terms energy: -111.694593 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -367.223160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.223160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.242309 (E_RNA) where: Base-Base interactions energy: -235.357 where: short stacking energy: -108.538 Base-Backbone interact. energy: 0.340 local terms energy: -132.225790 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -364.914001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.914001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.094366 (E_RNA) where: Base-Base interactions energy: -226.331 where: short stacking energy: -98.199 Base-Backbone interact. energy: 0.239 local terms energy: -139.002342 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -361.273661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.273661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.436864 (E_RNA) where: Base-Base interactions energy: -229.969 where: short stacking energy: -99.566 Base-Backbone interact. energy: -1.162 local terms energy: -130.306260 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -355.156804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.156804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.212737 (E_RNA) where: Base-Base interactions energy: -234.486 where: short stacking energy: -106.753 Base-Backbone interact. energy: -0.697 local terms energy: -120.030393 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -346.861140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.861140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.124149 (E_RNA) where: Base-Base interactions energy: -232.269 where: short stacking energy: -102.884 Base-Backbone interact. energy: -0.138 local terms energy: -114.716967 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -330.843660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.843660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.218040 (E_RNA) where: Base-Base interactions energy: -213.384 where: short stacking energy: -90.913 Base-Backbone interact. energy: -0.597 local terms energy: -117.236690 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.374 (S_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: 72 Temperature: 1.200000 Total energy: -334.975456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.975456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.352547 (E_RNA) where: Base-Base interactions energy: -213.972 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.025 local terms energy: -121.355169 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -329.627153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.627153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.002933 (E_RNA) where: Base-Base interactions energy: -216.785 where: short stacking energy: -91.634 Base-Backbone interact. energy: -0.795 local terms energy: -112.422719 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -320.596664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.596664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.854346 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -75.614 Base-Backbone interact. energy: -0.354 local terms energy: -124.432702 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -298.016926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.016926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.431898 (E_RNA) where: Base-Base interactions energy: -196.722 where: short stacking energy: -82.017 Base-Backbone interact. energy: -0.707 local terms energy: -101.003444 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -376.795616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.795616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.008626 (E_RNA) where: Base-Base interactions energy: -241.895 where: short stacking energy: -108.992 Base-Backbone interact. energy: -0.608 local terms energy: -134.505594 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. 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: -358.419608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.419608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.656264 (E_RNA) where: Base-Base interactions energy: -221.448 where: short stacking energy: -93.646 Base-Backbone interact. energy: -1.392 local terms energy: -135.815816 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.237 (S_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: 73 Temperature: 1.000000 Total energy: -359.580474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.580474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.632541 (E_RNA) where: Base-Base interactions energy: -230.555 where: short stacking energy: -105.961 Base-Backbone interact. energy: -0.374 local terms energy: -128.703629 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -346.688335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.688335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.718419 (E_RNA) where: Base-Base interactions energy: -225.457 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.661 local terms energy: -120.600347 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -337.710835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.710835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.985918 (E_RNA) where: Base-Base interactions energy: -222.784 where: short stacking energy: -95.166 Base-Backbone interact. energy: -0.204 local terms energy: -114.997536 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -341.938587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.938587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.057245 (E_RNA) where: Base-Base interactions energy: -229.811 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.257 local terms energy: -111.989095 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -318.819773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.819773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.850459 (E_RNA) where: Base-Base interactions energy: -204.364 where: short stacking energy: -77.489 Base-Backbone interact. energy: -0.292 local terms energy: -114.193804 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -327.164035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.164035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.572921 (E_RNA) where: Base-Base interactions energy: -224.424 where: short stacking energy: -94.208 Base-Backbone interact. energy: -1.219 local terms energy: -101.930071 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -313.444589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.444589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.580724 (E_RNA) where: Base-Base interactions energy: -203.317 where: short stacking energy: -83.965 Base-Backbone interact. energy: -0.242 local terms energy: -110.021703 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -299.223765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.223765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.364835 (E_RNA) where: Base-Base interactions energy: -193.769 where: short stacking energy: -76.898 Base-Backbone interact. energy: 1.816 local terms energy: -107.412293 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.141 (S_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: 74 Temperature: 0.900000 Total energy: -370.215068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.215068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.436631 (E_RNA) where: Base-Base interactions energy: -238.035 where: short stacking energy: -105.824 Base-Backbone interact. energy: -0.172 local terms energy: -132.230276 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -357.670562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.670562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.792157 (E_RNA) where: Base-Base interactions energy: -236.856 where: short stacking energy: -106.659 Base-Backbone interact. energy: -1.873 local terms energy: -119.063443 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -366.919490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.919490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.999239 (E_RNA) where: Base-Base interactions energy: -237.939 where: short stacking energy: -104.723 Base-Backbone interact. energy: 0.221 local terms energy: -129.281827 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.080 (S_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: 74 Temperature: 1.050000 Total energy: -346.485383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.485383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.674796 (E_RNA) where: Base-Base interactions energy: -223.167 where: short stacking energy: -90.046 Base-Backbone interact. energy: -0.170 local terms energy: -123.338622 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -341.247884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.247884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.509800 (E_RNA) where: Base-Base interactions energy: -217.438 where: short stacking energy: -92.567 Base-Backbone interact. energy: -0.506 local terms energy: -123.565758 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -331.378601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.378601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.441697 (E_RNA) where: Base-Base interactions energy: -222.543 where: short stacking energy: -95.482 Base-Backbone interact. energy: -0.026 local terms energy: -108.873209 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.063 (S_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: 74 Temperature: 1.200000 Total energy: -325.937213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.937213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.018519 (E_RNA) where: Base-Base interactions energy: -209.382 where: short stacking energy: -84.402 Base-Backbone interact. energy: 1.704 local terms energy: -118.340287 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -318.809379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.809379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.847847 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.935 local terms energy: -108.424285 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -318.684914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.684914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.851397 (E_RNA) where: Base-Base interactions energy: -207.944 where: short stacking energy: -88.353 Base-Backbone interact. energy: 0.153 local terms energy: -111.059582 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -311.533286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.533286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.815136 (E_RNA) where: Base-Base interactions energy: -203.947 where: short stacking energy: -85.912 Base-Backbone interact. energy: -0.337 local terms energy: -107.531225 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.282 (S_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: 75 Temperature: 0.900000 Total energy: -368.320333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.320333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.424367 (E_RNA) where: Base-Base interactions energy: -239.794 where: short stacking energy: -111.679 Base-Backbone interact. energy: -1.277 local terms energy: -127.353536 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -357.957078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.957078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.003523 (E_RNA) where: Base-Base interactions energy: -229.021 where: short stacking energy: -96.172 Base-Backbone interact. energy: -0.594 local terms energy: -128.388273 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -347.463884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.463884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.611882 (E_RNA) where: Base-Base interactions energy: -227.691 where: short stacking energy: -96.679 Base-Backbone interact. energy: -0.235 local terms energy: -119.685786 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.148 (S_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: 75 Temperature: 1.050000 Total energy: -348.634434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.634434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.009620 (E_RNA) where: Base-Base interactions energy: -222.796 where: short stacking energy: -94.526 Base-Backbone interact. energy: -1.232 local terms energy: -124.981822 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -353.621432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.621432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.888968 (E_RNA) where: Base-Base interactions energy: -223.583 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.101 local terms energy: -130.205726 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.268 (S_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: 75 Temperature: 1.150000 Total energy: -339.501781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.501781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.875656 (E_RNA) where: Base-Base interactions energy: -224.698 where: short stacking energy: -95.848 Base-Backbone interact. energy: -0.140 local terms energy: -115.037651 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.374 (S_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: 75 Temperature: 1.200000 Total energy: -333.342300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.342300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.355874 (E_RNA) where: Base-Base interactions energy: -216.330 where: short stacking energy: -91.194 Base-Backbone interact. energy: 0.810 local terms energy: -117.835537 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -316.442404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.442404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.456504 (E_RNA) where: Base-Base interactions energy: -213.398 where: short stacking energy: -87.652 Base-Backbone interact. energy: -0.226 local terms energy: -102.831937 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -321.732428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.732428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.816890 (E_RNA) where: Base-Base interactions energy: -210.899 where: short stacking energy: -90.671 Base-Backbone interact. energy: -0.076 local terms energy: -110.841595 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -305.097840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.097840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.470004 (E_RNA) where: Base-Base interactions energy: -194.564 where: short stacking energy: -75.274 Base-Backbone interact. energy: -1.587 local terms energy: -109.319102 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -372.174556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.174556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.410972 (E_RNA) where: Base-Base interactions energy: -237.862 where: short stacking energy: -104.279 Base-Backbone interact. energy: -0.233 local terms energy: -134.315695 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.236 (S_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: 76 Temperature: 0.950000 Total energy: -372.198964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.198964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.201539 (E_RNA) where: Base-Base interactions energy: -236.404 where: short stacking energy: -100.172 Base-Backbone interact. energy: -1.712 local terms energy: -134.085372 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -356.998136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.998136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.445657 (E_RNA) where: Base-Base interactions energy: -233.201 where: short stacking energy: -103.201 Base-Backbone interact. energy: -1.312 local terms energy: -122.933518 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -339.443457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.443457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.690302 (E_RNA) where: Base-Base interactions energy: -205.740 where: short stacking energy: -84.228 Base-Backbone interact. energy: 0.585 local terms energy: -134.535698 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -348.020549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.020549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.204935 (E_RNA) where: Base-Base interactions energy: -226.036 where: short stacking energy: -97.936 Base-Backbone interact. energy: -0.395 local terms energy: -121.773236 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -334.333132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.333132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.689260 (E_RNA) where: Base-Base interactions energy: -211.996 where: short stacking energy: -87.244 Base-Backbone interact. energy: -1.363 local terms energy: -121.329515 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -338.933552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.933552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.053495 (E_RNA) where: Base-Base interactions energy: -218.457 where: short stacking energy: -84.975 Base-Backbone interact. energy: -0.952 local terms energy: -119.644135 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.120 (S_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: 76 Temperature: 1.250000 Total energy: -339.961442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.961442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.038029 (E_RNA) where: Base-Base interactions energy: -220.046 where: short stacking energy: -91.893 Base-Backbone interact. energy: -0.208 local terms energy: -119.783735 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.077 (S_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: 76 Temperature: 1.300000 Total energy: -320.683696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.683696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.906655 (E_RNA) where: Base-Base interactions energy: -199.931 where: short stacking energy: -81.412 Base-Backbone interact. energy: 1.042 local terms energy: -122.017350 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.223 (S_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: -310.504286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.504286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.534954 (E_RNA) where: Base-Base interactions energy: -200.046 where: short stacking energy: -79.356 Base-Backbone interact. energy: -1.166 local terms energy: -109.323755 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -376.185193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.277061 (E_RNA) where: Base-Base interactions energy: -236.239 where: short stacking energy: -105.389 Base-Backbone interact. energy: -1.376 local terms energy: -138.661831 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -369.383606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.383606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.431590 (E_RNA) where: Base-Base interactions energy: -230.018 where: short stacking energy: -102.513 Base-Backbone interact. energy: -2.036 local terms energy: -137.378321 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -357.554208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.554208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.724449 (E_RNA) where: Base-Base interactions energy: -221.124 where: short stacking energy: -99.029 Base-Backbone interact. energy: -2.289 local terms energy: -134.311935 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -340.735278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.735278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.848114 (E_RNA) where: Base-Base interactions energy: -221.692 where: short stacking energy: -91.247 Base-Backbone interact. energy: -1.015 local terms energy: -118.141683 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -347.464471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.464471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.553481 (E_RNA) where: Base-Base interactions energy: -219.089 where: short stacking energy: -90.419 Base-Backbone interact. energy: -0.863 local terms energy: -127.602215 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -338.512703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.512703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.733796 (E_RNA) where: Base-Base interactions energy: -206.201 where: short stacking energy: -87.702 Base-Backbone interact. energy: -0.495 local terms energy: -132.037657 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -322.904455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.904455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.056894 (E_RNA) where: Base-Base interactions energy: -210.463 where: short stacking energy: -84.256 Base-Backbone interact. energy: 0.312 local terms energy: -112.905633 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -329.961622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.961622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.123930 (E_RNA) where: Base-Base interactions energy: -220.625 where: short stacking energy: -84.877 Base-Backbone interact. energy: 2.018 local terms energy: -111.517345 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -323.375821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.375821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.396384 (E_RNA) where: Base-Base interactions energy: -213.036 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.797 local terms energy: -109.563370 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -292.394090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.394090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.743581 (E_RNA) where: Base-Base interactions energy: -191.577 where: short stacking energy: -77.060 Base-Backbone interact. energy: 0.530 local terms energy: -101.696162 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -386.114373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.114373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.197831 (E_RNA) where: Base-Base interactions energy: -245.563 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.482 local terms energy: -140.152418 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -367.285133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.285133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.328648 (E_RNA) where: Base-Base interactions energy: -237.255 where: short stacking energy: -105.243 Base-Backbone interact. energy: -0.645 local terms energy: -129.428987 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.044 (S_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: 78 Temperature: 1.000000 Total energy: -363.466445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.466445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.575580 (E_RNA) where: Base-Base interactions energy: -233.865 where: short stacking energy: -99.514 Base-Backbone interact. energy: -0.805 local terms energy: -128.906104 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -353.840476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.840476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.853588 (E_RNA) where: Base-Base interactions energy: -226.941 where: short stacking energy: -94.788 Base-Backbone interact. energy: -2.293 local terms energy: -124.618711 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.013 (S_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: 78 Temperature: 1.100000 Total energy: -330.958778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.958778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.015366 (E_RNA) where: Base-Base interactions energy: -210.018 where: short stacking energy: -85.758 Base-Backbone interact. energy: 0.077 local terms energy: -121.074360 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -341.037947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.037947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.202908 (E_RNA) where: Base-Base interactions energy: -224.563 where: short stacking energy: -88.529 Base-Backbone interact. energy: -1.207 local terms energy: -115.432502 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -330.515701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.515701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.569627 (E_RNA) where: Base-Base interactions energy: -221.945 where: short stacking energy: -91.013 Base-Backbone interact. energy: 0.149 local terms energy: -108.773664 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -319.399691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.399691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.821045 (E_RNA) where: Base-Base interactions energy: -198.882 where: short stacking energy: -81.279 Base-Backbone interact. energy: -1.655 local terms energy: -119.284011 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.421 (S_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: 78 Temperature: 1.300000 Total energy: -298.568103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.568103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.848775 (E_RNA) where: Base-Base interactions energy: -204.338 where: short stacking energy: -89.413 Base-Backbone interact. energy: -1.571 local terms energy: -92.939626 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -316.106493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.106493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.239667 (E_RNA) where: Base-Base interactions energy: -208.423 where: short stacking energy: -91.139 Base-Backbone interact. energy: -0.296 local terms energy: -107.520444 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -370.899739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.899739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.155712 (E_RNA) where: Base-Base interactions energy: -234.564 where: short stacking energy: -103.718 Base-Backbone interact. energy: -0.616 local terms energy: -135.975356 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -380.612548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.660227 (E_RNA) where: Base-Base interactions energy: -244.729 where: short stacking energy: -118.033 Base-Backbone interact. energy: -0.461 local terms energy: -135.470457 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -352.919408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.919408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.278330 (E_RNA) where: Base-Base interactions energy: -213.765 where: short stacking energy: -91.967 Base-Backbone interact. energy: -0.207 local terms energy: -139.305783 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -345.598013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.598013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.772472 (E_RNA) where: Base-Base interactions energy: -221.656 where: short stacking energy: -98.507 Base-Backbone interact. energy: -1.006 local terms energy: -123.110161 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -339.205698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.205698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.665586 (E_RNA) where: Base-Base interactions energy: -219.727 where: short stacking energy: -98.181 Base-Backbone interact. energy: 1.401 local terms energy: -121.339875 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.460 (S_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: 79 Temperature: 1.150000 Total energy: -327.993713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.993713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.062488 (E_RNA) where: Base-Base interactions energy: -218.468 where: short stacking energy: -90.612 Base-Backbone interact. energy: -1.793 local terms energy: -107.800796 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.069 (S_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: 79 Temperature: 1.200000 Total energy: -317.593402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.593402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.593402 (E_RNA) where: Base-Base interactions energy: -194.578 where: short stacking energy: -82.611 Base-Backbone interact. energy: -0.121 local terms energy: -122.894973 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -26.331 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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -321.444232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.444232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.822162 (E_RNA) where: Base-Base interactions energy: -202.127 where: short stacking energy: -85.626 Base-Backbone interact. energy: -2.675 local terms energy: -117.020490 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.378 (S_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: 79 Temperature: 1.300000 Total energy: -320.771314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.771314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.776085 (E_RNA) where: Base-Base interactions energy: -217.608 where: short stacking energy: -88.527 Base-Backbone interact. energy: 0.268 local terms energy: -103.436046 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.005 (S_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: 79 Temperature: 1.350000 Total energy: -314.671327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.671327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.855674 (E_RNA) where: Base-Base interactions energy: -199.735 where: short stacking energy: -85.699 Base-Backbone interact. energy: -0.171 local terms energy: -114.949418 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -381.657233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.657233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.894438 (E_RNA) where: Base-Base interactions energy: -243.885 where: short stacking energy: -111.006 Base-Backbone interact. energy: -0.874 local terms energy: -137.134665 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -361.447650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.447650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.531443 (E_RNA) where: Base-Base interactions energy: -222.846 where: short stacking energy: -100.416 Base-Backbone interact. energy: 0.105 local terms energy: -138.789973 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -349.018540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.018540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.212139 (E_RNA) where: Base-Base interactions energy: -218.808 where: short stacking energy: -87.695 Base-Backbone interact. energy: -0.200 local terms energy: -130.203482 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.194 (S_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: 80 Temperature: 1.050000 Total energy: -340.493490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.493490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.501691 (E_RNA) where: Base-Base interactions energy: -223.977 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.374 local terms energy: -116.150406 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.008 (S_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: -341.271610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.271610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.768422 (E_RNA) where: Base-Base interactions energy: -209.724 where: short stacking energy: -92.360 Base-Backbone interact. energy: -0.856 local terms energy: -131.187494 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -347.875496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.875496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.352787 (E_RNA) where: Base-Base interactions energy: -223.217 where: short stacking energy: -102.944 Base-Backbone interact. energy: -0.644 local terms energy: -124.492610 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -329.599698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.599698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.776073 (E_RNA) where: Base-Base interactions energy: -215.284 where: short stacking energy: -90.398 Base-Backbone interact. energy: 0.577 local terms energy: -115.069387 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -323.821377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.821377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.171042 (E_RNA) where: Base-Base interactions energy: -208.459 where: short stacking energy: -89.015 Base-Backbone interact. energy: -0.194 local terms energy: -115.518917 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -328.860697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.860697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.018775 (E_RNA) where: Base-Base interactions energy: -213.921 where: short stacking energy: -87.176 Base-Backbone interact. energy: 2.525 local terms energy: -117.622433 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -301.197263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.197263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.720108 (E_RNA) where: Base-Base interactions energy: -193.724 where: short stacking energy: -74.166 Base-Backbone interact. energy: -0.182 local terms energy: -107.813617 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -374.688969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.688969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.946378 (E_RNA) where: Base-Base interactions energy: -233.284 where: short stacking energy: -101.365 Base-Backbone interact. energy: -0.266 local terms energy: -141.396886 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.257 (S_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: -365.429750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.429750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.617021 (E_RNA) where: Base-Base interactions energy: -232.123 where: short stacking energy: -98.350 Base-Backbone interact. energy: -0.909 local terms energy: -132.585128 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. 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: -352.593559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.593559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.787221 (E_RNA) where: Base-Base interactions energy: -236.261 where: short stacking energy: -101.470 Base-Backbone interact. energy: -0.085 local terms energy: -116.440760 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.194 (S_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: -362.475120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.475120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.550513 (E_RNA) where: Base-Base interactions energy: -232.633 where: short stacking energy: -100.100 Base-Backbone interact. energy: -1.626 local terms energy: -128.291225 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -343.888060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.888060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.065779 (E_RNA) where: Base-Base interactions energy: -219.062 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.423 local terms energy: -124.580945 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.178 (S_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: -327.342934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.342934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.410572 (E_RNA) where: Base-Base interactions energy: -207.359 where: short stacking energy: -83.579 Base-Backbone interact. energy: -0.545 local terms energy: -119.506726 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -318.282781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.282781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.349678 (E_RNA) where: Base-Base interactions energy: -210.763 where: short stacking energy: -90.858 Base-Backbone interact. energy: 1.154 local terms energy: -108.740574 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -323.864155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.864155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.045768 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -84.714 Base-Backbone interact. energy: 0.579 local terms energy: -118.394363 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -298.755326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.755326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.072221 (E_RNA) where: Base-Base interactions energy: -188.867 where: short stacking energy: -81.007 Base-Backbone interact. energy: -0.232 local terms energy: -109.973284 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.317 (S_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: -306.378581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.378581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.614361 (E_RNA) where: Base-Base interactions energy: -193.600 where: short stacking energy: -75.445 Base-Backbone interact. energy: 1.381 local terms energy: -114.395109 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -373.953541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.953541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.001097 (E_RNA) where: Base-Base interactions energy: -231.141 where: short stacking energy: -101.932 Base-Backbone interact. energy: -0.994 local terms energy: -141.865880 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.048 (S_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: 82 Temperature: 0.950000 Total energy: -365.092809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.092809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.166426 (E_RNA) where: Base-Base interactions energy: -230.066 where: short stacking energy: -96.252 Base-Backbone interact. energy: -0.949 local terms energy: -134.150940 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.074 (S_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: 82 Temperature: 1.000000 Total energy: -347.408172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.408172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.795870 (E_RNA) where: Base-Base interactions energy: -215.142 where: short stacking energy: -92.456 Base-Backbone interact. energy: -0.517 local terms energy: -132.136334 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -352.290424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.290424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.326631 (E_RNA) where: Base-Base interactions energy: -220.560 where: short stacking energy: -92.731 Base-Backbone interact. energy: -0.407 local terms energy: -131.359821 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -335.543571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.543571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.864579 (E_RNA) where: Base-Base interactions energy: -212.343 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.228 local terms energy: -123.293601 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -329.241105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.241105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.396253 (E_RNA) where: Base-Base interactions energy: -213.991 where: short stacking energy: -84.783 Base-Backbone interact. energy: -2.418 local terms energy: -112.987275 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.155 (S_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: 82 Temperature: 1.200000 Total energy: -326.645648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.645648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.774654 (E_RNA) where: Base-Base interactions energy: -225.249 where: short stacking energy: -87.376 Base-Backbone interact. energy: -0.697 local terms energy: -100.828792 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.129 (S_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: 82 Temperature: 1.250000 Total energy: -317.529946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.529946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.600818 (E_RNA) where: Base-Base interactions energy: -204.048 where: short stacking energy: -82.893 Base-Backbone interact. energy: -0.214 local terms energy: -113.339292 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -315.034838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.034838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.364111 (E_RNA) where: Base-Base interactions energy: -218.946 where: short stacking energy: -86.740 Base-Backbone interact. energy: -1.661 local terms energy: -94.757478 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -304.476820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.476820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.905834 (E_RNA) where: Base-Base interactions energy: -201.569 where: short stacking energy: -82.900 Base-Backbone interact. energy: -0.392 local terms energy: -102.944228 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -375.278995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.278995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.489065 (E_RNA) where: Base-Base interactions energy: -239.451 where: short stacking energy: -103.105 Base-Backbone interact. energy: -1.149 local terms energy: -134.888496 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -353.385890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.385890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.642910 (E_RNA) where: Base-Base interactions energy: -219.920 where: short stacking energy: -90.094 Base-Backbone interact. energy: -0.498 local terms energy: -133.224950 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -358.425268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.425268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.461094 (E_RNA) where: Base-Base interactions energy: -227.483 where: short stacking energy: -104.555 Base-Backbone interact. energy: -0.161 local terms energy: -130.817534 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -347.795179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.795179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.942168 (E_RNA) where: Base-Base interactions energy: -229.194 where: short stacking energy: -97.145 Base-Backbone interact. energy: -0.202 local terms energy: -118.545777 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.147 (S_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: 83 Temperature: 1.100000 Total energy: -349.867486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.867486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.038892 (E_RNA) where: Base-Base interactions energy: -227.464 where: short stacking energy: -99.399 Base-Backbone interact. energy: -0.259 local terms energy: -122.316431 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -332.067956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.067956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.361485 (E_RNA) where: Base-Base interactions energy: -219.517 where: short stacking energy: -88.647 Base-Backbone interact. energy: -0.876 local terms energy: -111.967962 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -323.260248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.260248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.260248 (E_RNA) where: Base-Base interactions energy: -212.098 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.135 local terms energy: -111.027041 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -24.586 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: 83 Temperature: 1.250000 Total energy: -320.383714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.383714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.166970 (E_RNA) where: Base-Base interactions energy: -212.117 where: short stacking energy: -88.366 Base-Backbone interact. energy: -0.074 local terms energy: -108.975528 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -311.954840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.954840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.001412 (E_RNA) where: Base-Base interactions energy: -206.803 where: short stacking energy: -80.410 Base-Backbone interact. energy: -0.390 local terms energy: -104.807766 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -312.880628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.880628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.890693 (E_RNA) where: Base-Base interactions energy: -206.148 where: short stacking energy: -81.875 Base-Backbone interact. energy: -0.180 local terms energy: -106.562640 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -380.242308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.242308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.301953 (E_RNA) where: Base-Base interactions energy: -247.953 where: short stacking energy: -112.918 Base-Backbone interact. energy: 2.127 local terms energy: -134.475907 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -379.389296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.389296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.659718 (E_RNA) where: Base-Base interactions energy: -236.365 where: short stacking energy: -109.415 Base-Backbone interact. energy: -1.540 local terms energy: -141.754414 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -362.941224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.102149 (E_RNA) where: Base-Base interactions energy: -232.462 where: short stacking energy: -100.196 Base-Backbone interact. energy: -0.204 local terms energy: -130.436049 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -355.601183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.601183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.704280 (E_RNA) where: Base-Base interactions energy: -224.307 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.843 local terms energy: -130.553853 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.103 (S_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: 84 Temperature: 1.100000 Total energy: -345.447253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.447253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.448096 (E_RNA) where: Base-Base interactions energy: -219.285 where: short stacking energy: -93.462 Base-Backbone interact. energy: -1.275 local terms energy: -124.888517 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -326.537949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.537949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.984448 (E_RNA) where: Base-Base interactions energy: -212.257 where: short stacking energy: -87.721 Base-Backbone interact. energy: -0.420 local terms energy: -114.307570 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.446 (S_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: 84 Temperature: 1.200000 Total energy: -324.855271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.855271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.208951 (E_RNA) where: Base-Base interactions energy: -203.043 where: short stacking energy: -79.454 Base-Backbone interact. energy: -0.032 local terms energy: -122.133968 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -308.788748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.788748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.993199 (E_RNA) where: Base-Base interactions energy: -197.645 where: short stacking energy: -81.863 Base-Backbone interact. energy: 0.340 local terms energy: -111.687836 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.204 (S_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: -322.990711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.990711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.075177 (E_RNA) where: Base-Base interactions energy: -215.272 where: short stacking energy: -89.679 Base-Backbone interact. energy: -0.918 local terms energy: -106.885205 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -299.685821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.685821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.781464 (E_RNA) where: Base-Base interactions energy: -202.621 where: short stacking energy: -78.988 Base-Backbone interact. energy: -0.297 local terms energy: -96.863946 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -16.501 Dist. restrs. and SS energy: 0.096 (S_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: 85 Temperature: 0.900000 Total energy: -358.432436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.432436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.655644 (E_RNA) where: Base-Base interactions energy: -229.401 where: short stacking energy: -99.062 Base-Backbone interact. energy: -0.258 local terms energy: -128.996191 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.223 (S_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: 85 Temperature: 0.950000 Total energy: -373.431716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.431716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.574114 (E_RNA) where: Base-Base interactions energy: -230.531 where: short stacking energy: -112.526 Base-Backbone interact. energy: -0.689 local terms energy: -142.353885 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -364.552368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.552368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.873278 (E_RNA) where: Base-Base interactions energy: -231.250 where: short stacking energy: -107.637 Base-Backbone interact. energy: -0.526 local terms energy: -133.097002 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.321 (S_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: 85 Temperature: 1.050000 Total energy: -348.585916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.585916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.693483 (E_RNA) where: Base-Base interactions energy: -232.069 where: short stacking energy: -104.123 Base-Backbone interact. energy: -0.508 local terms energy: -116.116365 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.108 (S_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: -349.568313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.568313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.687321 (E_RNA) where: Base-Base interactions energy: -225.346 where: short stacking energy: -94.822 Base-Backbone interact. energy: -0.731 local terms energy: -123.609846 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -337.650123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.650123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.666145 (E_RNA) where: Base-Base interactions energy: -218.512 where: short stacking energy: -84.399 Base-Backbone interact. energy: -0.526 local terms energy: -118.628095 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -337.706942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.706942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.708241 (E_RNA) where: Base-Base interactions energy: -214.457 where: short stacking energy: -94.156 Base-Backbone interact. energy: -1.144 local terms energy: -122.107222 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -315.661670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.661670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.003585 (E_RNA) where: Base-Base interactions energy: -203.699 where: short stacking energy: -85.334 Base-Backbone interact. energy: -0.200 local terms energy: -112.105051 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -316.990153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.990153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.243274 (E_RNA) where: Base-Base interactions energy: -204.618 where: short stacking energy: -90.488 Base-Backbone interact. energy: 0.203 local terms energy: -112.827992 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -307.813390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.813390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.988585 (E_RNA) where: Base-Base interactions energy: -200.468 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.615 local terms energy: -106.905906 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -373.809251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.809251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.809251 (E_RNA) where: Base-Base interactions energy: -243.805 where: short stacking energy: -105.486 Base-Backbone interact. energy: -0.085 local terms energy: -129.919266 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -30.437 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: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -362.316601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.316601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.434347 (E_RNA) where: Base-Base interactions energy: -227.984 where: short stacking energy: -103.936 Base-Backbone interact. energy: 0.251 local terms energy: -134.701942 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -356.275620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.275620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.408677 (E_RNA) where: Base-Base interactions energy: -227.293 where: short stacking energy: -95.192 Base-Backbone interact. energy: -0.490 local terms energy: -128.626109 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -347.793351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.793351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.968840 (E_RNA) where: Base-Base interactions energy: -216.263 where: short stacking energy: -92.162 Base-Backbone interact. energy: -0.590 local terms energy: -131.115349 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -338.087467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.087467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.267871 (E_RNA) where: Base-Base interactions energy: -226.126 where: short stacking energy: -93.095 Base-Backbone interact. energy: 0.117 local terms energy: -112.259481 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -333.723869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.723869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.921913 (E_RNA) where: Base-Base interactions energy: -223.048 where: short stacking energy: -96.347 Base-Backbone interact. energy: -0.441 local terms energy: -110.433042 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -324.421319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.421319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.825698 (E_RNA) where: Base-Base interactions energy: -212.056 where: short stacking energy: -84.651 Base-Backbone interact. energy: -0.260 local terms energy: -112.509278 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -325.613981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.613981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.026285 (E_RNA) where: Base-Base interactions energy: -213.039 where: short stacking energy: -89.806 Base-Backbone interact. energy: -0.916 local terms energy: -112.072147 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -317.750018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.750018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.542167 (E_RNA) where: Base-Base interactions energy: -204.276 where: short stacking energy: -80.615 Base-Backbone interact. energy: -1.207 local terms energy: -113.058961 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -305.807739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.807739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.132062 (E_RNA) where: Base-Base interactions energy: -201.568 where: short stacking energy: -78.893 Base-Backbone interact. energy: 0.340 local terms energy: -104.904148 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.324 (S_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: 87 Temperature: 0.900000 Total energy: -366.220882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.220882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.603173 (E_RNA) where: Base-Base interactions energy: -230.037 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.048 local terms energy: -136.518462 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -362.415441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.415441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.833713 (E_RNA) where: Base-Base interactions energy: -234.447 where: short stacking energy: -101.995 Base-Backbone interact. energy: -0.756 local terms energy: -127.630304 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -361.056933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.056933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.084546 (E_RNA) where: Base-Base interactions energy: -228.517 where: short stacking energy: -99.804 Base-Backbone interact. energy: -0.120 local terms energy: -132.446686 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -346.746266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.746266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.835063 (E_RNA) where: Base-Base interactions energy: -213.914 where: short stacking energy: -95.132 Base-Backbone interact. energy: -0.060 local terms energy: -133.861865 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -329.322889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.322889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.474753 (E_RNA) where: Base-Base interactions energy: -219.606 where: short stacking energy: -99.013 Base-Backbone interact. energy: -1.309 local terms energy: -108.559586 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -24.615 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -330.430042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.430042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.788277 (E_RNA) where: Base-Base interactions energy: -199.389 where: short stacking energy: -78.670 Base-Backbone interact. energy: -1.325 local terms energy: -130.074799 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -327.859449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.859449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.570513 (E_RNA) where: Base-Base interactions energy: -206.014 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.167 local terms energy: -122.388721 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -322.936091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.936091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.010024 (E_RNA) where: Base-Base interactions energy: -215.377 where: short stacking energy: -91.417 Base-Backbone interact. energy: 2.325 local terms energy: -109.957725 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.074 (S_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: 87 Temperature: 1.300000 Total energy: -312.040735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.040735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.146958 (E_RNA) where: Base-Base interactions energy: -202.638 where: short stacking energy: -83.118 Base-Backbone interact. energy: 1.075 local terms energy: -110.583175 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.106 (S_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: 87 Temperature: 1.350000 Total energy: -304.713157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.713157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.328795 (E_RNA) where: Base-Base interactions energy: -198.567 where: short stacking energy: -76.097 Base-Backbone interact. energy: 0.716 local terms energy: -107.478385 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -364.845321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.845321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.943294 (E_RNA) where: Base-Base interactions energy: -229.534 where: short stacking energy: -102.394 Base-Backbone interact. energy: -1.137 local terms energy: -134.272192 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -359.234177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.234177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.412258 (E_RNA) where: Base-Base interactions energy: -230.493 where: short stacking energy: -98.202 Base-Backbone interact. energy: -1.243 local terms energy: -127.676040 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -356.260280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.260280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.360318 (E_RNA) where: Base-Base interactions energy: -234.099 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.338 local terms energy: -121.922844 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -343.227451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.227451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.414753 (E_RNA) where: Base-Base interactions energy: -220.616 where: short stacking energy: -95.795 Base-Backbone interact. energy: -0.474 local terms energy: -122.324720 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -329.830530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.830530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.087067 (E_RNA) where: Base-Base interactions energy: -218.178 where: short stacking energy: -94.385 Base-Backbone interact. energy: 1.923 local terms energy: -113.832787 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.257 (S_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: 88 Temperature: 1.150000 Total energy: -325.877484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.877484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.026723 (E_RNA) where: Base-Base interactions energy: -218.484 where: short stacking energy: -83.846 Base-Backbone interact. energy: -1.050 local terms energy: -106.492648 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.149 (S_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: 88 Temperature: 1.200000 Total energy: -334.458560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.458560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.614785 (E_RNA) where: Base-Base interactions energy: -211.004 where: short stacking energy: -89.715 Base-Backbone interact. energy: 0.314 local terms energy: -123.924609 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -318.951689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.951689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.037348 (E_RNA) where: Base-Base interactions energy: -209.125 where: short stacking energy: -86.255 Base-Backbone interact. energy: -2.841 local terms energy: -107.071367 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -306.344510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.344510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.740384 (E_RNA) where: Base-Base interactions energy: -207.996 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.327 local terms energy: -98.417527 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.396 (S_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: 88 Temperature: 1.350000 Total energy: -298.794234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.794234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.971416 (E_RNA) where: Base-Base interactions energy: -190.430 where: short stacking energy: -72.427 Base-Backbone interact. energy: -0.017 local terms energy: -108.524854 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -382.184806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.184806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.552702 (E_RNA) where: Base-Base interactions energy: -244.985 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.736 local terms energy: -136.831950 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -360.258100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.258100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.263507 (E_RNA) where: Base-Base interactions energy: -231.727 where: short stacking energy: -102.095 Base-Backbone interact. energy: -0.176 local terms energy: -128.360729 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -362.881878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.881878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.924712 (E_RNA) where: Base-Base interactions energy: -234.338 where: short stacking energy: -102.630 Base-Backbone interact. energy: -0.005 local terms energy: -128.581555 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.043 (S_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: 89 Temperature: 1.050000 Total energy: -340.972346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.972346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.499961 (E_RNA) where: Base-Base interactions energy: -211.310 where: short stacking energy: -94.405 Base-Backbone interact. energy: -2.493 local terms energy: -127.696878 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -331.060062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.060062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.182696 (E_RNA) where: Base-Base interactions energy: -211.461 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.348 local terms energy: -119.373787 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -333.242082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.242082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.465491 (E_RNA) where: Base-Base interactions energy: -209.428 where: short stacking energy: -90.801 Base-Backbone interact. energy: -0.120 local terms energy: -123.917397 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.223 (S_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: 89 Temperature: 1.200000 Total energy: -322.926082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.926082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.342425 (E_RNA) where: Base-Base interactions energy: -203.301 where: short stacking energy: -84.333 Base-Backbone interact. energy: -0.165 local terms energy: -119.876451 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.416 (S_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: 89 Temperature: 1.250000 Total energy: -323.089559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.089559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.636540 (E_RNA) where: Base-Base interactions energy: -206.141 where: short stacking energy: -84.342 Base-Backbone interact. energy: -0.214 local terms energy: -117.281556 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.547 (S_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: -309.162563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.162563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.256029 (E_RNA) where: Base-Base interactions energy: -207.252 where: short stacking energy: -85.811 Base-Backbone interact. energy: -0.258 local terms energy: -101.745944 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -305.401468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.401468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.604855 (E_RNA) where: Base-Base interactions energy: -204.904 where: short stacking energy: -85.911 Base-Backbone interact. energy: 0.011 local terms energy: -100.712250 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -376.269942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.269942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.318930 (E_RNA) where: Base-Base interactions energy: -244.583 where: short stacking energy: -108.153 Base-Backbone interact. energy: -1.091 local terms energy: -130.645572 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.049 (S_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: 90 Temperature: 0.950000 Total energy: -363.898045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.898045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.102997 (E_RNA) where: Base-Base interactions energy: -235.016 where: short stacking energy: -105.867 Base-Backbone interact. energy: -0.439 local terms energy: -128.648250 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -350.055745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.055745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.133970 (E_RNA) where: Base-Base interactions energy: -220.629 where: short stacking energy: -95.617 Base-Backbone interact. energy: -0.181 local terms energy: -129.323772 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -355.445314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.445314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.532061 (E_RNA) where: Base-Base interactions energy: -224.472 where: short stacking energy: -100.821 Base-Backbone interact. energy: 1.991 local terms energy: -133.051662 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -334.681989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.681989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.816822 (E_RNA) where: Base-Base interactions energy: -218.656 where: short stacking energy: -89.850 Base-Backbone interact. energy: -0.462 local terms energy: -115.698259 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -333.123558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.123558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.161807 (E_RNA) where: Base-Base interactions energy: -219.953 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.808 local terms energy: -112.401036 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -321.328324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.328324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.442054 (E_RNA) where: Base-Base interactions energy: -209.460 where: short stacking energy: -82.781 Base-Backbone interact. energy: -1.282 local terms energy: -110.699911 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -315.905480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.905480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.941645 (E_RNA) where: Base-Base interactions energy: -208.376 where: short stacking energy: -91.355 Base-Backbone interact. energy: -0.060 local terms energy: -107.506188 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -315.447897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.447897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.801806 (E_RNA) where: Base-Base interactions energy: -205.749 where: short stacking energy: -85.858 Base-Backbone interact. energy: -2.102 local terms energy: -107.951155 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -304.393197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.393197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.081281 (E_RNA) where: Base-Base interactions energy: -204.313 where: short stacking energy: -79.025 Base-Backbone interact. energy: -0.119 local terms energy: -100.649724 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -374.767477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.767477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.854588 (E_RNA) where: Base-Base interactions energy: -243.125 where: short stacking energy: -108.211 Base-Backbone interact. energy: -0.024 local terms energy: -131.705788 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -357.136294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.136294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.344877 (E_RNA) where: Base-Base interactions energy: -231.714 where: short stacking energy: -97.883 Base-Backbone interact. energy: 1.630 local terms energy: -127.260053 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.209 (S_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: 91 Temperature: 1.000000 Total energy: -353.801298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.801298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.166729 (E_RNA) where: Base-Base interactions energy: -233.464 where: short stacking energy: -102.839 Base-Backbone interact. energy: -1.170 local terms energy: -119.533116 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.365 (S_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: 91 Temperature: 1.050000 Total energy: -345.840137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.840137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.335339 (E_RNA) where: Base-Base interactions energy: -218.419 where: short stacking energy: -95.065 Base-Backbone interact. energy: 1.746 local terms energy: -129.662400 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -339.233930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.233930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.402744 (E_RNA) where: Base-Base interactions energy: -215.348 where: short stacking energy: -94.869 Base-Backbone interact. energy: -0.815 local terms energy: -123.239983 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -337.818980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.818980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.843968 (E_RNA) where: Base-Base interactions energy: -218.810 where: short stacking energy: -98.142 Base-Backbone interact. energy: -0.152 local terms energy: -118.881906 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -324.723425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.723425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.822545 (E_RNA) where: Base-Base interactions energy: -219.974 where: short stacking energy: -92.571 Base-Backbone interact. energy: 1.123 local terms energy: -105.971131 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.099 (S_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: 91 Temperature: 1.250000 Total energy: -312.184771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.184771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.765169 (E_RNA) where: Base-Base interactions energy: -200.785 where: short stacking energy: -83.026 Base-Backbone interact. energy: -0.271 local terms energy: -111.708723 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -313.974176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.974176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.644222 (E_RNA) where: Base-Base interactions energy: -196.810 where: short stacking energy: -84.567 Base-Backbone interact. energy: -0.050 local terms energy: -117.784522 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -302.109537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.109537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.173058 (E_RNA) where: Base-Base interactions energy: -197.903 where: short stacking energy: -75.703 Base-Backbone interact. energy: -1.285 local terms energy: -102.985398 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -369.899547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.899547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.971611 (E_RNA) where: Base-Base interactions energy: -235.933 where: short stacking energy: -106.760 Base-Backbone interact. energy: -2.095 local terms energy: -131.943191 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.072 (S_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: 92 Temperature: 0.950000 Total energy: -358.073678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.073678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.527340 (E_RNA) where: Base-Base interactions energy: -226.878 where: short stacking energy: -95.570 Base-Backbone interact. energy: -0.175 local terms energy: -131.474903 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 0.454 (S_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: 92 Temperature: 1.000000 Total energy: -359.323045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.323045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.358806 (E_RNA) where: Base-Base interactions energy: -236.651 where: short stacking energy: -100.260 Base-Backbone interact. energy: 0.304 local terms energy: -123.011913 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -351.561897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.561897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.572833 (E_RNA) where: Base-Base interactions energy: -223.258 where: short stacking energy: -98.877 Base-Backbone interact. energy: -1.853 local terms energy: -126.462658 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -346.106790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.106790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.346130 (E_RNA) where: Base-Base interactions energy: -218.333 where: short stacking energy: -97.670 Base-Backbone interact. energy: 1.045 local terms energy: -129.058414 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -325.552433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.552433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.718085 (E_RNA) where: Base-Base interactions energy: -214.868 where: short stacking energy: -88.441 Base-Backbone interact. energy: -0.161 local terms energy: -110.688961 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -326.846782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.846782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.941934 (E_RNA) where: Base-Base interactions energy: -209.449 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.446 local terms energy: -117.047024 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -317.185929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.185929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.196901 (E_RNA) where: Base-Base interactions energy: -207.436 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.120 local terms energy: -109.641182 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -317.064044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.064044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.414616 (E_RNA) where: Base-Base interactions energy: -213.782 where: short stacking energy: -97.589 Base-Backbone interact. energy: 1.930 local terms energy: -105.563123 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -290.950630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.950630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.505631 (E_RNA) where: Base-Base interactions energy: -194.327 where: short stacking energy: -83.103 Base-Backbone interact. energy: -0.257 local terms energy: -96.921363 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -366.388590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.388590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.645615 (E_RNA) where: Base-Base interactions energy: -235.426 where: short stacking energy: -106.341 Base-Backbone interact. energy: -1.560 local terms energy: -129.659061 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.257 (S_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: 93 Temperature: 0.950000 Total energy: -357.277848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.277848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.377458 (E_RNA) where: Base-Base interactions energy: -233.209 where: short stacking energy: -99.034 Base-Backbone interact. energy: -0.134 local terms energy: -124.033812 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -357.701944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.701944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.701944 (E_RNA) where: Base-Base interactions energy: -226.506 where: short stacking energy: -97.544 Base-Backbone interact. energy: -1.832 local terms energy: -129.363652 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -35.393 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: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -347.543507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.543507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.642804 (E_RNA) where: Base-Base interactions energy: -213.486 where: short stacking energy: -91.794 Base-Backbone interact. energy: -0.062 local terms energy: -134.095206 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -339.064172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.064172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.342676 (E_RNA) where: Base-Base interactions energy: -217.622 where: short stacking energy: -86.135 Base-Backbone interact. energy: -0.695 local terms energy: -121.025318 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.279 (S_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: 93 Temperature: 1.150000 Total energy: -328.912199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.912199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.029552 (E_RNA) where: Base-Base interactions energy: -219.380 where: short stacking energy: -101.288 Base-Backbone interact. energy: -0.100 local terms energy: -109.548981 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -326.565804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.565804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.565804 (E_RNA) where: Base-Base interactions energy: -205.770 where: short stacking energy: -82.491 Base-Backbone interact. energy: -0.282 local terms energy: -120.514124 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -24.483 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: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -324.560582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.560582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.648894 (E_RNA) where: Base-Base interactions energy: -204.979 where: short stacking energy: -84.114 Base-Backbone interact. energy: -2.153 local terms energy: -117.516906 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -307.292505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.292505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.634110 (E_RNA) where: Base-Base interactions energy: -199.845 where: short stacking energy: -79.853 Base-Backbone interact. energy: 1.187 local terms energy: -108.976400 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -312.111952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.111952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.182024 (E_RNA) where: Base-Base interactions energy: -208.806 where: short stacking energy: -87.391 Base-Backbone interact. energy: -0.584 local terms energy: -102.791680 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -376.363930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.363930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.534385 (E_RNA) where: Base-Base interactions energy: -239.543 where: short stacking energy: -106.871 Base-Backbone interact. energy: -0.211 local terms energy: -136.780045 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.170 (S_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: 94 Temperature: 0.950000 Total energy: -368.006331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.006331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.264141 (E_RNA) where: Base-Base interactions energy: -230.458 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.075 local terms energy: -137.731343 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 0.258 (S_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: 94 Temperature: 1.000000 Total energy: -360.698257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.698257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.983966 (E_RNA) where: Base-Base interactions energy: -230.004 where: short stacking energy: -98.981 Base-Backbone interact. energy: -0.205 local terms energy: -130.775304 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -351.480685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.480685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.589203 (E_RNA) where: Base-Base interactions energy: -220.921 where: short stacking energy: -88.792 Base-Backbone interact. energy: -0.647 local terms energy: -130.021081 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.109 (S_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: 94 Temperature: 1.100000 Total energy: -337.009936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.009936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.432480 (E_RNA) where: Base-Base interactions energy: -209.706 where: short stacking energy: -92.018 Base-Backbone interact. energy: -0.086 local terms energy: -127.640496 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -331.947903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.947903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.494040 (E_RNA) where: Base-Base interactions energy: -211.207 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.174 local terms energy: -121.113879 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -331.753373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.753373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.990927 (E_RNA) where: Base-Base interactions energy: -220.009 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.464 local terms energy: -111.518571 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -312.950855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.950855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.041158 (E_RNA) where: Base-Base interactions energy: -204.903 where: short stacking energy: -86.257 Base-Backbone interact. energy: -0.305 local terms energy: -107.833859 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -320.134403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.134403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.202376 (E_RNA) where: Base-Base interactions energy: -203.792 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.327 local terms energy: -116.083585 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -295.424907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.424907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.617828 (E_RNA) where: Base-Base interactions energy: -195.972 where: short stacking energy: -81.822 Base-Backbone interact. energy: 2.987 local terms energy: -102.632130 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.193 (S_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: 95 Temperature: 0.900000 Total energy: -369.197227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.197227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.343308 (E_RNA) where: Base-Base interactions energy: -229.027 where: short stacking energy: -94.784 Base-Backbone interact. energy: -0.367 local terms energy: -139.949160 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -355.147088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.147088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.218183 (E_RNA) where: Base-Base interactions energy: -215.178 where: short stacking energy: -95.413 Base-Backbone interact. energy: 0.256 local terms energy: -140.296138 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -357.863774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.863774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.945606 (E_RNA) where: Base-Base interactions energy: -227.880 where: short stacking energy: -102.665 Base-Backbone interact. energy: -0.327 local terms energy: -129.738088 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -339.569024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.569024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.664932 (E_RNA) where: Base-Base interactions energy: -213.262 where: short stacking energy: -90.724 Base-Backbone interact. energy: -1.133 local terms energy: -125.269937 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.096 (S_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: 95 Temperature: 1.100000 Total energy: -333.545092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.545092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.645452 (E_RNA) where: Base-Base interactions energy: -220.943 where: short stacking energy: -91.691 Base-Backbone interact. energy: -0.561 local terms energy: -112.141551 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -326.020364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.020364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.209731 (E_RNA) where: Base-Base interactions energy: -198.383 where: short stacking energy: -81.182 Base-Backbone interact. energy: -0.661 local terms energy: -127.165009 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -325.800760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.800760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.992092 (E_RNA) where: Base-Base interactions energy: -212.180 where: short stacking energy: -84.404 Base-Backbone interact. energy: -0.629 local terms energy: -113.183314 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -320.645512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.645512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.757024 (E_RNA) where: Base-Base interactions energy: -218.072 where: short stacking energy: -92.629 Base-Backbone interact. energy: -0.838 local terms energy: -101.847308 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -318.326035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.326035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.766676 (E_RNA) where: Base-Base interactions energy: -217.705 where: short stacking energy: -91.280 Base-Backbone interact. energy: -0.580 local terms energy: -100.481703 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -298.164324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.164324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.442673 (E_RNA) where: Base-Base interactions energy: -194.210 where: short stacking energy: -78.924 Base-Backbone interact. energy: 0.336 local terms energy: -104.568433 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -372.686882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.686882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.804428 (E_RNA) where: Base-Base interactions energy: -239.304 where: short stacking energy: -102.926 Base-Backbone interact. energy: -2.481 local terms energy: -131.018915 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -366.588872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.588872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.670022 (E_RNA) where: Base-Base interactions energy: -232.919 where: short stacking energy: -100.460 Base-Backbone interact. energy: -0.239 local terms energy: -133.512101 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -362.254914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.254914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.387188 (E_RNA) where: Base-Base interactions energy: -238.237 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.445 local terms energy: -123.704416 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -351.734297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.734297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.918054 (E_RNA) where: Base-Base interactions energy: -230.717 where: short stacking energy: -102.004 Base-Backbone interact. energy: -1.345 local terms energy: -119.856750 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 0.184 (S_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: 96 Temperature: 1.100000 Total energy: -343.563812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.563812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.716207 (E_RNA) where: Base-Base interactions energy: -225.366 where: short stacking energy: -86.998 Base-Backbone interact. energy: -0.907 local terms energy: -117.443506 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.152 (S_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: 96 Temperature: 1.150000 Total energy: -330.798941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.798941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.975199 (E_RNA) where: Base-Base interactions energy: -210.053 where: short stacking energy: -86.840 Base-Backbone interact. energy: -0.750 local terms energy: -120.172189 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -317.968853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.968853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.496209 (E_RNA) where: Base-Base interactions energy: -206.450 where: short stacking energy: -80.258 Base-Backbone interact. energy: 0.091 local terms energy: -112.136843 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.527 (S_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: -317.508782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.508782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.613205 (E_RNA) where: Base-Base interactions energy: -205.714 where: short stacking energy: -87.835 Base-Backbone interact. energy: 0.001 local terms energy: -111.899776 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -308.248997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.248997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.692302 (E_RNA) where: Base-Base interactions energy: -202.697 where: short stacking energy: -82.649 Base-Backbone interact. energy: 0.962 local terms energy: -106.957807 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.443 (S_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: 96 Temperature: 1.350000 Total energy: -308.247048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.247048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.615243 (E_RNA) where: Base-Base interactions energy: -199.639 where: short stacking energy: -83.541 Base-Backbone interact. energy: 0.675 local terms energy: -109.650840 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -372.796448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.796448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.847314 (E_RNA) where: Base-Base interactions energy: -235.700 where: short stacking energy: -99.453 Base-Backbone interact. energy: -1.553 local terms energy: -135.593418 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -368.233265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.233265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.573793 (E_RNA) where: Base-Base interactions energy: -231.378 where: short stacking energy: -103.451 Base-Backbone interact. energy: -0.595 local terms energy: -136.601219 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -352.331597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.331597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.045729 (E_RNA) where: Base-Base interactions energy: -225.755 where: short stacking energy: -98.916 Base-Backbone interact. energy: -1.646 local terms energy: -125.645368 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -351.477463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.477463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.044614 (E_RNA) where: Base-Base interactions energy: -217.541 where: short stacking energy: -93.783 Base-Backbone interact. energy: -1.115 local terms energy: -133.388550 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -340.322820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.322820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.832585 (E_RNA) where: Base-Base interactions energy: -212.497 where: short stacking energy: -90.464 Base-Backbone interact. energy: -0.566 local terms energy: -127.769327 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.510 (S_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: -331.237622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.237622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.557612 (E_RNA) where: Base-Base interactions energy: -213.648 where: short stacking energy: -92.822 Base-Backbone interact. energy: -0.604 local terms energy: -117.305172 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.320 (S_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: 97 Temperature: 1.200000 Total energy: -326.133054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.133054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.222691 (E_RNA) where: Base-Base interactions energy: -211.571 where: short stacking energy: -87.920 Base-Backbone interact. energy: -1.696 local terms energy: -112.954906 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -323.182394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.182394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.275755 (E_RNA) where: Base-Base interactions energy: -206.491 where: short stacking energy: -82.436 Base-Backbone interact. energy: -1.414 local terms energy: -115.370935 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.093 (S_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: -312.335527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.335527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.656950 (E_RNA) where: Base-Base interactions energy: -191.070 where: short stacking energy: -69.229 Base-Backbone interact. energy: -0.363 local terms energy: -121.224130 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -299.055504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.055504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.293259 (E_RNA) where: Base-Base interactions energy: -201.416 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.733 local terms energy: -97.144620 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -381.107995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.107995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.374751 (E_RNA) where: Base-Base interactions energy: -235.725 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.282 local terms energy: -145.367449 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -372.520802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.520802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.544974 (E_RNA) where: Base-Base interactions energy: -235.957 where: short stacking energy: -103.597 Base-Backbone interact. energy: -1.042 local terms energy: -135.546418 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -368.739908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.739908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.083503 (E_RNA) where: Base-Base interactions energy: -233.629 where: short stacking energy: -106.532 Base-Backbone interact. energy: -0.029 local terms energy: -135.425487 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -339.740203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.740203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.104971 (E_RNA) where: Base-Base interactions energy: -209.554 where: short stacking energy: -88.063 Base-Backbone interact. energy: -1.786 local terms energy: -128.764594 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -343.763428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.763428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.847026 (E_RNA) where: Base-Base interactions energy: -217.105 where: short stacking energy: -97.379 Base-Backbone interact. energy: -0.267 local terms energy: -126.475719 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -334.279106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.279106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.514324 (E_RNA) where: Base-Base interactions energy: -227.409 where: short stacking energy: -88.637 Base-Backbone interact. energy: -0.083 local terms energy: -107.022940 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -324.910478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.910478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.984516 (E_RNA) where: Base-Base interactions energy: -219.005 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.251 local terms energy: -105.727983 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -321.921269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.921269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.977556 (E_RNA) where: Base-Base interactions energy: -207.901 where: short stacking energy: -90.297 Base-Backbone interact. energy: -0.811 local terms energy: -113.265823 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.056 (S_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: 98 Temperature: 1.300000 Total energy: -305.000680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.000680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.423680 (E_RNA) where: Base-Base interactions energy: -205.683 where: short stacking energy: -82.125 Base-Backbone interact. energy: -0.270 local terms energy: -99.471311 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -316.230114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.230114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.317943 (E_RNA) where: Base-Base interactions energy: -203.999 where: short stacking energy: -80.356 Base-Backbone interact. energy: -1.565 local terms energy: -110.754353 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -371.684509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.684509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.815611 (E_RNA) where: Base-Base interactions energy: -233.343 where: short stacking energy: -109.761 Base-Backbone interact. energy: -0.178 local terms energy: -138.294237 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -357.721766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.721766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.737777 (E_RNA) where: Base-Base interactions energy: -244.295 where: short stacking energy: -102.476 Base-Backbone interact. energy: -0.713 local terms energy: -112.729658 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -355.303545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.303545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.424342 (E_RNA) where: Base-Base interactions energy: -214.734 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.353 local terms energy: -140.337493 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -349.669377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.669377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.744544 (E_RNA) where: Base-Base interactions energy: -227.448 where: short stacking energy: -98.730 Base-Backbone interact. energy: -0.710 local terms energy: -121.586477 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -334.886014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.886014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.088242 (E_RNA) where: Base-Base interactions energy: -221.131 where: short stacking energy: -95.313 Base-Backbone interact. energy: -1.144 local terms energy: -112.812527 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -333.922851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.922851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.145643 (E_RNA) where: Base-Base interactions energy: -219.267 where: short stacking energy: -93.888 Base-Backbone interact. energy: -0.400 local terms energy: -114.478676 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.223 (S_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: 99 Temperature: 1.200000 Total energy: -332.662807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.662807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.945507 (E_RNA) where: Base-Base interactions energy: -218.213 where: short stacking energy: -93.794 Base-Backbone interact. energy: -0.034 local terms energy: -114.698996 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -316.488730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.488730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.564125 (E_RNA) where: Base-Base interactions energy: -206.985 where: short stacking energy: -82.071 Base-Backbone interact. energy: -0.512 local terms energy: -109.067146 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -314.005845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.005845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.505656 (E_RNA) where: Base-Base interactions energy: -205.090 where: short stacking energy: -83.251 Base-Backbone interact. energy: -0.249 local terms energy: -109.166237 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -303.297047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.297047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.358117 (E_RNA) where: Base-Base interactions energy: -197.797 where: short stacking energy: -72.844 Base-Backbone interact. energy: -0.272 local terms energy: -105.288759 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -373.412058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.412058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.462756 (E_RNA) where: Base-Base interactions energy: -237.804 where: short stacking energy: -109.304 Base-Backbone interact. energy: -0.537 local terms energy: -135.121450 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -369.661857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.661857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.851884 (E_RNA) where: Base-Base interactions energy: -241.198 where: short stacking energy: -104.145 Base-Backbone interact. energy: -1.809 local terms energy: -126.845787 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.190 (S_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: 100 Temperature: 1.000000 Total energy: -359.477008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.477008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.557100 (E_RNA) where: Base-Base interactions energy: -233.293 where: short stacking energy: -98.946 Base-Backbone interact. energy: -0.112 local terms energy: -126.152083 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.080 (S_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: 100 Temperature: 1.050000 Total energy: -348.668346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.668346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.758544 (E_RNA) where: Base-Base interactions energy: -219.383 where: short stacking energy: -91.478 Base-Backbone interact. energy: -1.093 local terms energy: -128.283156 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -345.627035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.627035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.975052 (E_RNA) where: Base-Base interactions energy: -225.614 where: short stacking energy: -102.686 Base-Backbone interact. energy: 0.430 local terms energy: -120.791512 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -337.097928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.097928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.151393 (E_RNA) where: Base-Base interactions energy: -218.226 where: short stacking energy: -91.119 Base-Backbone interact. energy: -0.379 local terms energy: -118.546506 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -331.261778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.261778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.347673 (E_RNA) where: Base-Base interactions energy: -203.427 where: short stacking energy: -80.741 Base-Backbone interact. energy: -0.433 local terms energy: -127.487474 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -321.302037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.302037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.489594 (E_RNA) where: Base-Base interactions energy: -197.823 where: short stacking energy: -79.509 Base-Backbone interact. energy: -1.400 local terms energy: -122.266095 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -307.748227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.748227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.108935 (E_RNA) where: Base-Base interactions energy: -191.170 where: short stacking energy: -82.069 Base-Backbone interact. energy: -0.294 local terms energy: -116.644402 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -307.214803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.214803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.466113 (E_RNA) where: Base-Base interactions energy: -199.313 where: short stacking energy: -79.772 Base-Backbone interact. energy: -0.460 local terms energy: -107.693725 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -382.143189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.143189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.414406 (E_RNA) where: Base-Base interactions energy: -245.315 where: short stacking energy: -112.817 Base-Backbone interact. energy: -0.362 local terms energy: -136.737355 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -360.826768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.826768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.861474 (E_RNA) where: Base-Base interactions energy: -225.501 where: short stacking energy: -101.990 Base-Backbone interact. energy: -0.721 local terms energy: -134.639654 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -359.731766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.731766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.017207 (E_RNA) where: Base-Base interactions energy: -224.200 where: short stacking energy: -101.908 Base-Backbone interact. energy: -0.406 local terms energy: -135.411910 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -350.476855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.476855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.589660 (E_RNA) where: Base-Base interactions energy: -227.262 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.612 local terms energy: -122.715847 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -341.740269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.740269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.960903 (E_RNA) where: Base-Base interactions energy: -215.945 where: short stacking energy: -92.576 Base-Backbone interact. energy: -0.135 local terms energy: -125.881502 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -330.453391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.453391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.092956 (E_RNA) where: Base-Base interactions energy: -221.730 where: short stacking energy: -97.160 Base-Backbone interact. energy: -0.096 local terms energy: -109.266355 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -328.658408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.658408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.090349 (E_RNA) where: Base-Base interactions energy: -202.511 where: short stacking energy: -79.598 Base-Backbone interact. energy: -1.391 local terms energy: -125.188111 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 0.432 (S_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: 101 Temperature: 1.250000 Total energy: -313.684548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.684548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.938657 (E_RNA) where: Base-Base interactions energy: -205.397 where: short stacking energy: -78.863 Base-Backbone interact. energy: -1.465 local terms energy: -107.076264 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -317.080504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.080504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.325467 (E_RNA) where: Base-Base interactions energy: -210.561 where: short stacking energy: -86.473 Base-Backbone interact. energy: 1.288 local terms energy: -108.052223 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -316.839081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.839081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.438522 (E_RNA) where: Base-Base interactions energy: -206.980 where: short stacking energy: -87.044 Base-Backbone interact. energy: 2.613 local terms energy: -113.071545 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -378.190731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.190731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.203127 (E_RNA) where: Base-Base interactions energy: -240.302 where: short stacking energy: -106.379 Base-Backbone interact. energy: -0.745 local terms energy: -137.156416 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -370.855990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.855990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.935656 (E_RNA) where: Base-Base interactions energy: -234.906 where: short stacking energy: -105.588 Base-Backbone interact. energy: -0.112 local terms energy: -135.917557 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.080 (S_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: 102 Temperature: 1.000000 Total energy: -358.672583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.672583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.770031 (E_RNA) where: Base-Base interactions energy: -225.016 where: short stacking energy: -103.052 Base-Backbone interact. energy: -0.246 local terms energy: -133.508609 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -349.894847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.894847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.038003 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -95.761 Base-Backbone interact. energy: 0.147 local terms energy: -126.440352 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -341.721574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.721574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.799876 (E_RNA) where: Base-Base interactions energy: -226.834 where: short stacking energy: -90.429 Base-Backbone interact. energy: -0.635 local terms energy: -114.331055 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -346.384683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.384683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.539706 (E_RNA) where: Base-Base interactions energy: -229.366 where: short stacking energy: -97.519 Base-Backbone interact. energy: -0.773 local terms energy: -116.400195 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.155 (S_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: -325.111933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.111933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.623852 (E_RNA) where: Base-Base interactions energy: -203.873 where: short stacking energy: -79.751 Base-Backbone interact. energy: -0.621 local terms energy: -121.129995 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.512 (S_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: 102 Temperature: 1.250000 Total energy: -305.056079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.056079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.132793 (E_RNA) where: Base-Base interactions energy: -196.579 where: short stacking energy: -78.337 Base-Backbone interact. energy: -0.167 local terms energy: -108.387314 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.077 (S_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: 102 Temperature: 1.300000 Total energy: -313.854483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.854483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.994191 (E_RNA) where: Base-Base interactions energy: -203.945 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.505 local terms energy: -109.544852 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -314.226415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.226415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.553379 (E_RNA) where: Base-Base interactions energy: -203.361 where: short stacking energy: -78.252 Base-Backbone interact. energy: -0.666 local terms energy: -110.526773 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -360.563979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.563979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.589403 (E_RNA) where: Base-Base interactions energy: -225.918 where: short stacking energy: -96.790 Base-Backbone interact. energy: 0.832 local terms energy: -135.503569 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -369.528378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.528378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.554690 (E_RNA) where: Base-Base interactions energy: -243.487 where: short stacking energy: -110.065 Base-Backbone interact. energy: -0.509 local terms energy: -125.558851 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -353.599252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.599252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.743312 (E_RNA) where: Base-Base interactions energy: -226.203 where: short stacking energy: -93.080 Base-Backbone interact. energy: 0.618 local terms energy: -128.158828 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -348.916226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.916226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.965333 (E_RNA) where: Base-Base interactions energy: -222.725 where: short stacking energy: -94.517 Base-Backbone interact. energy: -0.906 local terms energy: -125.334001 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -335.783731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.783731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.908213 (E_RNA) where: Base-Base interactions energy: -221.523 where: short stacking energy: -97.191 Base-Backbone interact. energy: -0.768 local terms energy: -113.617686 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.124 (S_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: 103 Temperature: 1.150000 Total energy: -329.288489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.288489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.473019 (E_RNA) where: Base-Base interactions energy: -209.225 where: short stacking energy: -86.064 Base-Backbone interact. energy: -1.016 local terms energy: -119.232005 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -329.515056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.515056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.788401 (E_RNA) where: Base-Base interactions energy: -215.378 where: short stacking energy: -84.078 Base-Backbone interact. energy: -0.387 local terms energy: -114.023455 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -312.078377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.078377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.559201 (E_RNA) where: Base-Base interactions energy: -196.212 where: short stacking energy: -80.616 Base-Backbone interact. energy: -0.359 local terms energy: -115.988099 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -320.347783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.347783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.749934 (E_RNA) where: Base-Base interactions energy: -203.643 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.687 local terms energy: -116.419295 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -307.216476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.216476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.339805 (E_RNA) where: Base-Base interactions energy: -195.918 where: short stacking energy: -77.643 Base-Backbone interact. energy: -0.124 local terms energy: -111.297690 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -386.907681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.907681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.942250 (E_RNA) where: Base-Base interactions energy: -241.334 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.132 local terms energy: -145.476841 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -370.489309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.489309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.942481 (E_RNA) where: Base-Base interactions energy: -230.820 where: short stacking energy: -100.075 Base-Backbone interact. energy: -0.543 local terms energy: -139.579158 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -354.310851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.310851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.467276 (E_RNA) where: Base-Base interactions energy: -227.089 where: short stacking energy: -95.549 Base-Backbone interact. energy: -0.540 local terms energy: -126.838224 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -347.571898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.571898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.619554 (E_RNA) where: Base-Base interactions energy: -219.899 where: short stacking energy: -91.827 Base-Backbone interact. energy: 0.454 local terms energy: -128.174562 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.048 (S_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: 104 Temperature: 1.100000 Total energy: -336.288435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.288435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.506615 (E_RNA) where: Base-Base interactions energy: -211.773 where: short stacking energy: -87.053 Base-Backbone interact. energy: -2.036 local terms energy: -122.698056 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -333.055845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.055845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.265585 (E_RNA) where: Base-Base interactions energy: -216.306 where: short stacking energy: -88.677 Base-Backbone interact. energy: -0.711 local terms energy: -116.248614 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.210 (S_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: 104 Temperature: 1.200000 Total energy: -329.384151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.384151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.478166 (E_RNA) where: Base-Base interactions energy: -214.889 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.705 local terms energy: -113.883969 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -313.869899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.869899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.904440 (E_RNA) where: Base-Base interactions energy: -203.585 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.502 local terms energy: -109.818195 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: 0.035 (S_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: 104 Temperature: 1.300000 Total energy: -314.815360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.815360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.109732 (E_RNA) where: Base-Base interactions energy: -202.511 where: short stacking energy: -90.101 Base-Backbone interact. energy: -0.228 local terms energy: -112.370758 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.294 (S_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: 104 Temperature: 1.350000 Total energy: -308.654095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.654095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.769693 (E_RNA) where: Base-Base interactions energy: -204.896 where: short stacking energy: -79.545 Base-Backbone interact. energy: -0.439 local terms energy: -103.434973 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -367.142820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.142820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.606366 (E_RNA) where: Base-Base interactions energy: -229.031 where: short stacking energy: -99.106 Base-Backbone interact. energy: -0.664 local terms energy: -137.910612 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -373.436127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.436127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.436127 (E_RNA) where: Base-Base interactions energy: -242.474 where: short stacking energy: -107.120 Base-Backbone interact. energy: -0.668 local terms energy: -130.294002 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -35.489 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: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -352.083654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.083654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.233281 (E_RNA) where: Base-Base interactions energy: -233.315 where: short stacking energy: -103.276 Base-Backbone interact. energy: -1.614 local terms energy: -117.304255 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -352.112266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.112266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.165667 (E_RNA) where: Base-Base interactions energy: -226.219 where: short stacking energy: -93.899 Base-Backbone interact. energy: -0.095 local terms energy: -125.850820 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.053 (S_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: 105 Temperature: 1.100000 Total energy: -345.970944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.970944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.099929 (E_RNA) where: Base-Base interactions energy: -213.274 where: short stacking energy: -95.868 Base-Backbone interact. energy: 0.889 local terms energy: -133.714741 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -335.533641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.533641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.619885 (E_RNA) where: Base-Base interactions energy: -214.832 where: short stacking energy: -88.464 Base-Backbone interact. energy: -2.061 local terms energy: -118.726343 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -320.112893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.112893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.302539 (E_RNA) where: Base-Base interactions energy: -214.310 where: short stacking energy: -78.896 Base-Backbone interact. energy: 0.426 local terms energy: -106.418295 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -326.370859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.370859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.427655 (E_RNA) where: Base-Base interactions energy: -215.949 where: short stacking energy: -82.712 Base-Backbone interact. energy: 0.244 local terms energy: -110.722300 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -307.461834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.461834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.491986 (E_RNA) where: Base-Base interactions energy: -192.736 where: short stacking energy: -74.951 Base-Backbone interact. energy: -0.736 local terms energy: -114.019779 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -304.371162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.371162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.715639 (E_RNA) where: Base-Base interactions energy: -197.963 where: short stacking energy: -79.367 Base-Backbone interact. energy: -0.139 local terms energy: -106.613879 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -378.754343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.897180 (E_RNA) where: Base-Base interactions energy: -240.375 where: short stacking energy: -112.651 Base-Backbone interact. energy: -0.867 local terms energy: -137.655012 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -366.129913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.129913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.222538 (E_RNA) where: Base-Base interactions energy: -236.887 where: short stacking energy: -106.945 Base-Backbone interact. energy: 0.088 local terms energy: -129.424106 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.093 (S_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: 106 Temperature: 1.000000 Total energy: -367.175874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.175874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.226089 (E_RNA) where: Base-Base interactions energy: -237.030 where: short stacking energy: -99.248 Base-Backbone interact. energy: -0.346 local terms energy: -129.850196 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -354.012375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.012375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.288919 (E_RNA) where: Base-Base interactions energy: -216.260 where: short stacking energy: -89.033 Base-Backbone interact. energy: -1.296 local terms energy: -136.732621 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -326.615491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.615491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.689067 (E_RNA) where: Base-Base interactions energy: -207.650 where: short stacking energy: -88.231 Base-Backbone interact. energy: -0.107 local terms energy: -118.932219 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -336.179225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.179225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206405 (E_RNA) where: Base-Base interactions energy: -222.356 where: short stacking energy: -92.274 Base-Backbone interact. energy: -0.575 local terms energy: -113.275846 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -317.443308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.443308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.894986 (E_RNA) where: Base-Base interactions energy: -211.034 where: short stacking energy: -91.015 Base-Backbone interact. energy: -0.237 local terms energy: -106.623982 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -321.677151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.677151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969064 (E_RNA) where: Base-Base interactions energy: -195.884 where: short stacking energy: -84.091 Base-Backbone interact. energy: -1.228 local terms energy: -124.857708 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -310.173596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.173596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.634154 (E_RNA) where: Base-Base interactions energy: -204.751 where: short stacking energy: -77.797 Base-Backbone interact. energy: 0.793 local terms energy: -106.676392 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -300.423281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.423281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.914814 (E_RNA) where: Base-Base interactions energy: -195.224 where: short stacking energy: -82.273 Base-Backbone interact. energy: 0.083 local terms energy: -105.773972 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -363.292686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.292686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.517002 (E_RNA) where: Base-Base interactions energy: -230.547 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.636 local terms energy: -132.334360 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -366.331666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.331666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.430382 (E_RNA) where: Base-Base interactions energy: -232.442 where: short stacking energy: -99.302 Base-Backbone interact. energy: -0.303 local terms energy: -133.685776 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -351.468420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.468420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.066616 (E_RNA) where: Base-Base interactions energy: -216.451 where: short stacking energy: -98.108 Base-Backbone interact. energy: -0.166 local terms energy: -135.449009 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.598 (S_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: 107 Temperature: 1.050000 Total energy: -335.720952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.720952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.776907 (E_RNA) where: Base-Base interactions energy: -218.589 where: short stacking energy: -92.432 Base-Backbone interact. energy: -0.514 local terms energy: -116.673607 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -346.017937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.017937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.408109 (E_RNA) where: Base-Base interactions energy: -212.126 where: short stacking energy: -91.947 Base-Backbone interact. energy: -0.266 local terms energy: -134.016053 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -29.786 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -322.907680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.907680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.002790 (E_RNA) where: Base-Base interactions energy: -212.798 where: short stacking energy: -85.995 Base-Backbone interact. energy: -0.209 local terms energy: -109.995171 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.095 (S_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: 107 Temperature: 1.200000 Total energy: -334.477269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.477269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.582220 (E_RNA) where: Base-Base interactions energy: -221.566 where: short stacking energy: -87.449 Base-Backbone interact. energy: -1.831 local terms energy: -111.185251 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -317.447098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.447098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.711400 (E_RNA) where: Base-Base interactions energy: -207.878 where: short stacking energy: -78.949 Base-Backbone interact. energy: -1.444 local terms energy: -108.389488 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -312.691535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.691535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.953195 (E_RNA) where: Base-Base interactions energy: -198.953 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.498 local terms energy: -113.501907 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -300.113538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.113538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.425964 (E_RNA) where: Base-Base interactions energy: -196.509 where: short stacking energy: -77.941 Base-Backbone interact. energy: -0.582 local terms energy: -103.335258 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -367.600213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.600213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.600213 (E_RNA) where: Base-Base interactions energy: -230.731 where: short stacking energy: -96.181 Base-Backbone interact. energy: -0.468 local terms energy: -136.400937 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -32.284 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: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -363.040676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.040676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.117982 (E_RNA) where: Base-Base interactions energy: -232.585 where: short stacking energy: -101.749 Base-Backbone interact. energy: -1.121 local terms energy: -129.412202 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -355.673407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.673407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.781859 (E_RNA) where: Base-Base interactions energy: -223.840 where: short stacking energy: -98.317 Base-Backbone interact. energy: -1.321 local terms energy: -130.620191 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.108 (S_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: 108 Temperature: 1.050000 Total energy: -350.283629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.283629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.346477 (E_RNA) where: Base-Base interactions energy: -229.720 where: short stacking energy: -93.725 Base-Backbone interact. energy: -0.238 local terms energy: -120.388420 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.063 (S_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: 108 Temperature: 1.100000 Total energy: -335.762967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.762967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.933376 (E_RNA) where: Base-Base interactions energy: -213.851 where: short stacking energy: -93.982 Base-Backbone interact. energy: -0.119 local terms energy: -121.963537 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -337.712924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.712924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.108786 (E_RNA) where: Base-Base interactions energy: -215.152 where: short stacking energy: -91.428 Base-Backbone interact. energy: -0.176 local terms energy: -122.780825 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -341.864180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.864180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.956202 (E_RNA) where: Base-Base interactions energy: -214.948 where: short stacking energy: -96.094 Base-Backbone interact. energy: -1.278 local terms energy: -125.730009 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -305.800782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.800782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.955665 (E_RNA) where: Base-Base interactions energy: -198.289 where: short stacking energy: -79.889 Base-Backbone interact. energy: 3.245 local terms energy: -110.912128 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -316.222675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.222675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.587826 (E_RNA) where: Base-Base interactions energy: -209.058 where: short stacking energy: -84.908 Base-Backbone interact. energy: -0.598 local terms energy: -106.932260 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -311.817848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.817848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.208916 (E_RNA) where: Base-Base interactions energy: -206.232 where: short stacking energy: -78.011 Base-Backbone interact. energy: -0.134 local terms energy: -105.843209 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -370.310265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.310265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.704021 (E_RNA) where: Base-Base interactions energy: -232.219 where: short stacking energy: -100.235 Base-Backbone interact. energy: -0.240 local terms energy: -138.245080 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -361.304920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.304920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.325459 (E_RNA) where: Base-Base interactions energy: -235.905 where: short stacking energy: -104.199 Base-Backbone interact. energy: -0.520 local terms energy: -124.900830 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -358.056605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.056605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.202826 (E_RNA) where: Base-Base interactions energy: -228.245 where: short stacking energy: -96.153 Base-Backbone interact. energy: -1.613 local terms energy: -128.345538 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -349.665302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.665302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.014605 (E_RNA) where: Base-Base interactions energy: -220.671 where: short stacking energy: -98.602 Base-Backbone interact. energy: -0.046 local terms energy: -129.297568 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -330.712748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.712748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.747011 (E_RNA) where: Base-Base interactions energy: -212.078 where: short stacking energy: -86.123 Base-Backbone interact. energy: -0.414 local terms energy: -118.254477 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -329.368715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.368715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.578285 (E_RNA) where: Base-Base interactions energy: -215.282 where: short stacking energy: -89.078 Base-Backbone interact. energy: -0.555 local terms energy: -113.741267 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.210 (S_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: 109 Temperature: 1.200000 Total energy: -318.730828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.730828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.103311 (E_RNA) where: Base-Base interactions energy: -213.952 where: short stacking energy: -83.851 Base-Backbone interact. energy: -0.305 local terms energy: -104.846041 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -319.492527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.492527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.727501 (E_RNA) where: Base-Base interactions energy: -208.070 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.191 local terms energy: -111.466748 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -320.503534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.503534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.776419 (E_RNA) where: Base-Base interactions energy: -204.271 where: short stacking energy: -89.802 Base-Backbone interact. energy: 0.370 local terms energy: -116.875249 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -312.641830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.641830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.821995 (E_RNA) where: Base-Base interactions energy: -211.763 where: short stacking energy: -84.570 Base-Backbone interact. energy: -0.053 local terms energy: -101.006619 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -362.761309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.761309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.086312 (E_RNA) where: Base-Base interactions energy: -235.913 where: short stacking energy: -106.875 Base-Backbone interact. energy: -0.413 local terms energy: -126.759592 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -362.729603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.729603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.833136 (E_RNA) where: Base-Base interactions energy: -233.527 where: short stacking energy: -106.949 Base-Backbone interact. energy: 1.074 local terms energy: -130.379440 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -349.816149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.816149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.194539 (E_RNA) where: Base-Base interactions energy: -221.236 where: short stacking energy: -96.962 Base-Backbone interact. energy: -0.597 local terms energy: -128.361052 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -360.307218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.307218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.453816 (E_RNA) where: Base-Base interactions energy: -231.241 where: short stacking energy: -99.136 Base-Backbone interact. energy: -1.615 local terms energy: -127.597355 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -339.914920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.914920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.129794 (E_RNA) where: Base-Base interactions energy: -221.150 where: short stacking energy: -99.400 Base-Backbone interact. energy: -2.243 local terms energy: -116.736677 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -335.049379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.049379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.126082 (E_RNA) where: Base-Base interactions energy: -212.844 where: short stacking energy: -90.165 Base-Backbone interact. energy: -1.459 local terms energy: -120.823435 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -333.884312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.884312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.165477 (E_RNA) where: Base-Base interactions energy: -219.960 where: short stacking energy: -98.362 Base-Backbone interact. energy: -0.153 local terms energy: -114.052829 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -314.338250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.338250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.350468 (E_RNA) where: Base-Base interactions energy: -206.539 where: short stacking energy: -80.869 Base-Backbone interact. energy: 0.870 local terms energy: -108.681967 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -296.917692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.917692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.157764 (E_RNA) where: Base-Base interactions energy: -195.839 where: short stacking energy: -72.949 Base-Backbone interact. energy: 0.337 local terms energy: -101.655866 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 0.240 (S_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: 110 Temperature: 1.350000 Total energy: -307.526834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.526834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.752816 (E_RNA) where: Base-Base interactions energy: -197.228 where: short stacking energy: -88.865 Base-Backbone interact. energy: -0.629 local terms energy: -110.896205 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -379.757620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.757620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.791490 (E_RNA) where: Base-Base interactions energy: -241.275 where: short stacking energy: -109.065 Base-Backbone interact. energy: -1.397 local terms energy: -137.119391 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -364.982036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.982036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.137030 (E_RNA) where: Base-Base interactions energy: -229.016 where: short stacking energy: -103.705 Base-Backbone interact. energy: -0.137 local terms energy: -135.983876 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.155 (S_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: 111 Temperature: 1.000000 Total energy: -349.376805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.376805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.580967 (E_RNA) where: Base-Base interactions energy: -229.472 where: short stacking energy: -96.361 Base-Backbone interact. energy: -1.513 local terms energy: -118.595979 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -342.551660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.551660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.622122 (E_RNA) where: Base-Base interactions energy: -219.184 where: short stacking energy: -101.840 Base-Backbone interact. energy: -0.162 local terms energy: -123.275772 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -334.780180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.780180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.783407 (E_RNA) where: Base-Base interactions energy: -211.414 where: short stacking energy: -89.370 Base-Backbone interact. energy: -0.798 local terms energy: -122.571672 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -321.787305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.787305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.223074 (E_RNA) where: Base-Base interactions energy: -204.394 where: short stacking energy: -79.453 Base-Backbone interact. energy: -0.153 local terms energy: -117.676642 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -327.758542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.758542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.177800 (E_RNA) where: Base-Base interactions energy: -215.680 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.727 local terms energy: -111.770751 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -311.603975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.603975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.768177 (E_RNA) where: Base-Base interactions energy: -200.157 where: short stacking energy: -83.823 Base-Backbone interact. energy: -0.156 local terms energy: -111.454994 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -314.975555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.975555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.454495 (E_RNA) where: Base-Base interactions energy: -216.834 where: short stacking energy: -95.754 Base-Backbone interact. energy: -0.216 local terms energy: -98.404363 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -312.074502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.074502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.551278 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -78.040 Base-Backbone interact. energy: -0.107 local terms energy: -113.809121 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -373.142116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.142116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.444836 (E_RNA) where: Base-Base interactions energy: -238.698 where: short stacking energy: -108.749 Base-Backbone interact. energy: -0.087 local terms energy: -134.659709 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -376.809505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.809505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.946117 (E_RNA) where: Base-Base interactions energy: -230.640 where: short stacking energy: -104.532 Base-Backbone interact. energy: -0.339 local terms energy: -145.967261 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -358.140346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.140346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.289940 (E_RNA) where: Base-Base interactions energy: -226.521 where: short stacking energy: -104.690 Base-Backbone interact. energy: -1.531 local terms energy: -130.238701 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -355.212432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.212432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.379722 (E_RNA) where: Base-Base interactions energy: -228.028 where: short stacking energy: -99.568 Base-Backbone interact. energy: -1.244 local terms energy: -126.107671 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -326.597239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.597239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.713473 (E_RNA) where: Base-Base interactions energy: -212.435 where: short stacking energy: -86.148 Base-Backbone interact. energy: 0.810 local terms energy: -115.087814 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.116 (S_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: 112 Temperature: 1.150000 Total energy: -329.382289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.382289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.748861 (E_RNA) where: Base-Base interactions energy: -208.897 where: short stacking energy: -88.834 Base-Backbone interact. energy: -0.041 local terms energy: -120.811374 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -332.588648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.588648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.646942 (E_RNA) where: Base-Base interactions energy: -219.367 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.387 local terms energy: -112.893633 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -308.341815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.341815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.436015 (E_RNA) where: Base-Base interactions energy: -200.429 where: short stacking energy: -79.091 Base-Backbone interact. energy: -0.086 local terms energy: -107.920337 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.094 (S_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: 112 Temperature: 1.300000 Total energy: -315.204175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.204175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.694389 (E_RNA) where: Base-Base interactions energy: -203.379 where: short stacking energy: -79.465 Base-Backbone interact. energy: -1.646 local terms energy: -110.669474 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -292.958317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.958317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.979384 (E_RNA) where: Base-Base interactions energy: -193.887 where: short stacking energy: -73.443 Base-Backbone interact. energy: -0.638 local terms energy: -98.454362 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -355.787791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.787791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.935761 (E_RNA) where: Base-Base interactions energy: -230.849 where: short stacking energy: -96.667 Base-Backbone interact. energy: 0.826 local terms energy: -125.913146 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -360.951323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.951323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.993369 (E_RNA) where: Base-Base interactions energy: -227.132 where: short stacking energy: -95.468 Base-Backbone interact. energy: -0.041 local terms energy: -133.820035 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -358.921947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.921947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.088761 (E_RNA) where: Base-Base interactions energy: -227.116 where: short stacking energy: -95.217 Base-Backbone interact. energy: -0.425 local terms energy: -131.547575 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -342.703087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.703087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.707388 (E_RNA) where: Base-Base interactions energy: -219.343 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.692 local terms energy: -122.672785 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -338.049108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.049108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.184713 (E_RNA) where: Base-Base interactions energy: -212.544 where: short stacking energy: -87.589 Base-Backbone interact. energy: 0.609 local terms energy: -126.249645 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -334.582801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.582801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.721233 (E_RNA) where: Base-Base interactions energy: -210.366 where: short stacking energy: -87.703 Base-Backbone interact. energy: -0.779 local terms energy: -123.576881 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -324.362776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.362776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.369214 (E_RNA) where: Base-Base interactions energy: -205.792 where: short stacking energy: -85.786 Base-Backbone interact. energy: 0.380 local terms energy: -118.957541 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -315.691730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.691730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.028534 (E_RNA) where: Base-Base interactions energy: -197.437 where: short stacking energy: -75.234 Base-Backbone interact. energy: -0.795 local terms energy: -117.797104 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -310.089986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.089986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.301345 (E_RNA) where: Base-Base interactions energy: -200.386 where: short stacking energy: -81.449 Base-Backbone interact. energy: -0.368 local terms energy: -109.546891 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -304.606742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.606742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.992625 (E_RNA) where: Base-Base interactions energy: -206.174 where: short stacking energy: -88.849 Base-Backbone interact. energy: -0.424 local terms energy: -98.394687 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -363.580323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.580323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.825707 (E_RNA) where: Base-Base interactions energy: -226.725 where: short stacking energy: -102.606 Base-Backbone interact. energy: -0.646 local terms energy: -136.454503 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -363.903792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.903792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.009885 (E_RNA) where: Base-Base interactions energy: -228.099 where: short stacking energy: -99.596 Base-Backbone interact. energy: -0.823 local terms energy: -135.088372 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -353.302863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.302863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.473575 (E_RNA) where: Base-Base interactions energy: -234.491 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.891 local terms energy: -118.091228 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -360.265251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.265251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.486025 (E_RNA) where: Base-Base interactions energy: -228.019 where: short stacking energy: -108.178 Base-Backbone interact. energy: -1.155 local terms energy: -131.311982 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -350.157121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.157121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.964259 (E_RNA) where: Base-Base interactions energy: -219.582 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.957 local terms energy: -130.424973 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -337.553392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.553392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.622425 (E_RNA) where: Base-Base interactions energy: -219.502 where: short stacking energy: -96.583 Base-Backbone interact. energy: -0.253 local terms energy: -117.867466 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.069 (S_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: 114 Temperature: 1.200000 Total energy: -310.898506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.898506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.274372 (E_RNA) where: Base-Base interactions energy: -196.881 where: short stacking energy: -73.626 Base-Backbone interact. energy: -1.234 local terms energy: -113.159522 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -318.805292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.805292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.845860 (E_RNA) where: Base-Base interactions energy: -207.515 where: short stacking energy: -85.993 Base-Backbone interact. energy: -0.601 local terms energy: -110.729681 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -314.661245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.661245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.923992 (E_RNA) where: Base-Base interactions energy: -205.038 where: short stacking energy: -82.436 Base-Backbone interact. energy: -0.000 local terms energy: -109.885477 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -319.824571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.824571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.143971 (E_RNA) where: Base-Base interactions energy: -197.936 where: short stacking energy: -77.867 Base-Backbone interact. energy: -0.266 local terms energy: -121.941299 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -364.929664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.929664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.935930 (E_RNA) where: Base-Base interactions energy: -231.690 where: short stacking energy: -98.740 Base-Backbone interact. energy: -0.109 local terms energy: -133.136721 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -364.333688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.333688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.443865 (E_RNA) where: Base-Base interactions energy: -226.526 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.653 local terms energy: -137.264436 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -355.914249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.914249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.975837 (E_RNA) where: Base-Base interactions energy: -226.913 where: short stacking energy: -101.655 Base-Backbone interact. energy: -0.145 local terms energy: -128.917581 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.062 (S_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: 115 Temperature: 1.050000 Total energy: -343.583529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.583529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.426869 (E_RNA) where: Base-Base interactions energy: -216.203 where: short stacking energy: -99.369 Base-Backbone interact. energy: 0.155 local terms energy: -128.378211 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -334.595834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.595834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.826283 (E_RNA) where: Base-Base interactions energy: -213.918 where: short stacking energy: -93.994 Base-Backbone interact. energy: -1.170 local terms energy: -119.738392 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.230 (S_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: 115 Temperature: 1.150000 Total energy: -333.877791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.877791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.215690 (E_RNA) where: Base-Base interactions energy: -216.633 where: short stacking energy: -91.084 Base-Backbone interact. energy: -1.634 local terms energy: -115.949625 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -321.369306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.369306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.734785 (E_RNA) where: Base-Base interactions energy: -202.336 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.670 local terms energy: -118.728610 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -323.214482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.214482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.494952 (E_RNA) where: Base-Base interactions energy: -208.622 where: short stacking energy: -90.409 Base-Backbone interact. energy: -0.217 local terms energy: -114.656052 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -357.188869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.188869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.475336 (E_RNA) where: Base-Base interactions energy: -223.443 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.468 local terms energy: -133.564326 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -315.004189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.004189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.332247 (E_RNA) where: Base-Base interactions energy: -201.720 where: short stacking energy: -87.370 Base-Backbone interact. energy: -0.097 local terms energy: -113.515844 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -370.354735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.354735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.775613 (E_RNA) where: Base-Base interactions energy: -233.195 where: short stacking energy: -101.833 Base-Backbone interact. energy: -1.347 local terms energy: -136.233892 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -346.041045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.041045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.470107 (E_RNA) where: Base-Base interactions energy: -221.210 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.212 local terms energy: -125.048733 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -357.977533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.977533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.045443 (E_RNA) where: Base-Base interactions energy: -228.440 where: short stacking energy: -99.776 Base-Backbone interact. energy: -1.254 local terms energy: -128.350852 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -343.986488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.986488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.191443 (E_RNA) where: Base-Base interactions energy: -230.502 where: short stacking energy: -99.499 Base-Backbone interact. energy: 1.895 local terms energy: -115.584071 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.205 (S_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: 116 Temperature: 1.100000 Total energy: -346.776979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.776979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.825334 (E_RNA) where: Base-Base interactions energy: -221.552 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.545 local terms energy: -124.728552 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -330.811608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.811608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.872887 (E_RNA) where: Base-Base interactions energy: -214.677 where: short stacking energy: -86.174 Base-Backbone interact. energy: 1.026 local terms energy: -117.222284 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.061 (S_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: 116 Temperature: 1.200000 Total energy: -319.961216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.961216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.985463 (E_RNA) where: Base-Base interactions energy: -216.056 where: short stacking energy: -87.109 Base-Backbone interact. energy: -0.290 local terms energy: -103.639642 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -327.391547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.391547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.636222 (E_RNA) where: Base-Base interactions energy: -212.017 where: short stacking energy: -87.818 Base-Backbone interact. energy: -0.427 local terms energy: -115.192021 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -315.728278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.728278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.844724 (E_RNA) where: Base-Base interactions energy: -212.394 where: short stacking energy: -92.322 Base-Backbone interact. energy: 1.154 local terms energy: -104.604192 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -322.143781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.143781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.237091 (E_RNA) where: Base-Base interactions energy: -221.273 where: short stacking energy: -89.990 Base-Backbone interact. energy: 0.543 local terms energy: -101.507415 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.093 (S_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: 117 Temperature: 0.900000 Total energy: -384.257215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.257215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.329605 (E_RNA) where: Base-Base interactions energy: -242.204 where: short stacking energy: -109.234 Base-Backbone interact. energy: 0.566 local terms energy: -142.691504 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 0.072 (S_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: 117 Temperature: 0.950000 Total energy: -354.736613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.736613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.746602 (E_RNA) where: Base-Base interactions energy: -233.267 where: short stacking energy: -98.103 Base-Backbone interact. energy: -0.638 local terms energy: -120.841061 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -354.116989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.116989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.315307 (E_RNA) where: Base-Base interactions energy: -228.171 where: short stacking energy: -102.533 Base-Backbone interact. energy: -1.309 local terms energy: -124.835123 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -365.200641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.200641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.359919 (E_RNA) where: Base-Base interactions energy: -229.332 where: short stacking energy: -102.189 Base-Backbone interact. energy: -0.297 local terms energy: -135.730300 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.159 (S_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: 117 Temperature: 1.100000 Total energy: -339.278323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.278323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.510563 (E_RNA) where: Base-Base interactions energy: -222.462 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.582 local terms energy: -116.466697 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -334.697114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.697114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.261526 (E_RNA) where: Base-Base interactions energy: -217.187 where: short stacking energy: -97.482 Base-Backbone interact. energy: 0.072 local terms energy: -118.146588 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -328.853736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.853736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.938154 (E_RNA) where: Base-Base interactions energy: -207.644 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.725 local terms energy: -120.569559 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -309.763015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.763015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.593551 (E_RNA) where: Base-Base interactions energy: -192.397 where: short stacking energy: -75.217 Base-Backbone interact. energy: 0.074 local terms energy: -118.270072 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -308.881353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.881353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.188008 (E_RNA) where: Base-Base interactions energy: -196.540 where: short stacking energy: -85.263 Base-Backbone interact. energy: -0.623 local terms energy: -112.025052 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -306.848515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.848515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.174430 (E_RNA) where: Base-Base interactions energy: -202.458 where: short stacking energy: -84.228 Base-Backbone interact. energy: -1.724 local terms energy: -102.992438 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.326 (S_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: 118 Temperature: 0.900000 Total energy: -376.792912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.792912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.840142 (E_RNA) where: Base-Base interactions energy: -246.925 where: short stacking energy: -115.284 Base-Backbone interact. energy: -0.064 local terms energy: -129.850744 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -364.535510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.535510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.578120 (E_RNA) where: Base-Base interactions energy: -226.538 where: short stacking energy: -100.270 Base-Backbone interact. energy: -0.252 local terms energy: -137.787775 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -360.701549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.701549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.823307 (E_RNA) where: Base-Base interactions energy: -231.561 where: short stacking energy: -99.640 Base-Backbone interact. energy: -1.072 local terms energy: -128.190232 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -330.947161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.947161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.686226 (E_RNA) where: Base-Base interactions energy: -202.817 where: short stacking energy: -79.908 Base-Backbone interact. energy: -0.460 local terms energy: -128.409506 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -340.127064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.127064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.413876 (E_RNA) where: Base-Base interactions energy: -228.280 where: short stacking energy: -95.858 Base-Backbone interact. energy: -0.585 local terms energy: -111.548265 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -333.837960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.837960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.053586 (E_RNA) where: Base-Base interactions energy: -222.340 where: short stacking energy: -92.519 Base-Backbone interact. energy: -0.353 local terms energy: -111.361166 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.216 (S_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: 118 Temperature: 1.200000 Total energy: -327.414858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.414858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.906632 (E_RNA) where: Base-Base interactions energy: -212.988 where: short stacking energy: -89.479 Base-Backbone interact. energy: -0.499 local terms energy: -114.418813 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.492 (S_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: 118 Temperature: 1.250000 Total energy: -325.279957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.279957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.350896 (E_RNA) where: Base-Base interactions energy: -206.630 where: short stacking energy: -78.084 Base-Backbone interact. energy: -2.007 local terms energy: -116.714461 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -309.496058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.496058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.608470 (E_RNA) where: Base-Base interactions energy: -200.731 where: short stacking energy: -85.566 Base-Backbone interact. energy: -0.766 local terms energy: -108.112180 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -301.751461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.751461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.074847 (E_RNA) where: Base-Base interactions energy: -194.217 where: short stacking energy: -78.990 Base-Backbone interact. energy: -0.504 local terms energy: -107.353931 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.323 (S_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: 119 Temperature: 0.900000 Total energy: -373.970481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.970481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.202601 (E_RNA) where: Base-Base interactions energy: -231.915 where: short stacking energy: -104.475 Base-Backbone interact. energy: -0.925 local terms energy: -141.362149 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -364.240994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.240994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.314789 (E_RNA) where: Base-Base interactions energy: -230.433 where: short stacking energy: -99.857 Base-Backbone interact. energy: -1.037 local terms energy: -132.845241 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.074 (S_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: 119 Temperature: 1.000000 Total energy: -359.210265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.210265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.460085 (E_RNA) where: Base-Base interactions energy: -233.816 where: short stacking energy: -105.137 Base-Backbone interact. energy: -0.042 local terms energy: -125.601535 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -343.966445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.966445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.971659 (E_RNA) where: Base-Base interactions energy: -223.043 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.402 local terms energy: -120.526766 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -340.340380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.340380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.527278 (E_RNA) where: Base-Base interactions energy: -215.793 where: short stacking energy: -90.642 Base-Backbone interact. energy: -0.007 local terms energy: -124.726562 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -337.531384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.531384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.834865 (E_RNA) where: Base-Base interactions energy: -213.088 where: short stacking energy: -91.321 Base-Backbone interact. energy: -0.626 local terms energy: -124.120707 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -328.141398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.141398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.543471 (E_RNA) where: Base-Base interactions energy: -211.429 where: short stacking energy: -87.734 Base-Backbone interact. energy: -0.203 local terms energy: -116.911395 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -316.867408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.867408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.995525 (E_RNA) where: Base-Base interactions energy: -203.147 where: short stacking energy: -83.865 Base-Backbone interact. energy: -0.797 local terms energy: -113.051318 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -309.939321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.939321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.004828 (E_RNA) where: Base-Base interactions energy: -205.607 where: short stacking energy: -78.792 Base-Backbone interact. energy: -0.093 local terms energy: -104.304305 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -304.105736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.105736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.685061 (E_RNA) where: Base-Base interactions energy: -202.806 where: short stacking energy: -90.209 Base-Backbone interact. energy: 0.086 local terms energy: -101.964592 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -378.766070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.766070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.034750 (E_RNA) where: Base-Base interactions energy: -246.652 where: short stacking energy: -114.405 Base-Backbone interact. energy: -0.194 local terms energy: -132.188735 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -360.950837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.950837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.111348 (E_RNA) where: Base-Base interactions energy: -227.779 where: short stacking energy: -99.255 Base-Backbone interact. energy: 1.681 local terms energy: -135.013859 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -365.725369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.725369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.876986 (E_RNA) where: Base-Base interactions energy: -230.161 where: short stacking energy: -101.251 Base-Backbone interact. energy: -0.518 local terms energy: -135.197687 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.152 (S_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: 120 Temperature: 1.050000 Total energy: -339.602819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.602819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.718188 (E_RNA) where: Base-Base interactions energy: -227.367 where: short stacking energy: -88.273 Base-Backbone interact. energy: -1.114 local terms energy: -111.237216 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -338.684044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.684044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.779683 (E_RNA) where: Base-Base interactions energy: -217.012 where: short stacking energy: -91.672 Base-Backbone interact. energy: 0.764 local terms energy: -122.531765 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -331.838920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.838920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.085858 (E_RNA) where: Base-Base interactions energy: -221.974 where: short stacking energy: -88.665 Base-Backbone interact. energy: -1.046 local terms energy: -109.066003 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -331.392836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.392836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.460279 (E_RNA) where: Base-Base interactions energy: -210.734 where: short stacking energy: -77.714 Base-Backbone interact. energy: -0.141 local terms energy: -120.585287 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -323.529307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.529307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.717776 (E_RNA) where: Base-Base interactions energy: -215.323 where: short stacking energy: -91.478 Base-Backbone interact. energy: -0.259 local terms energy: -108.136051 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -300.364533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.364533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.144603 (E_RNA) where: Base-Base interactions energy: -190.690 where: short stacking energy: -93.555 Base-Backbone interact. energy: -1.672 local terms energy: -108.781718 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.780 (S_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: 120 Temperature: 1.350000 Total energy: -316.020009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.020009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.368353 (E_RNA) where: Base-Base interactions energy: -207.659 where: short stacking energy: -83.611 Base-Backbone interact. energy: 0.401 local terms energy: -109.110228 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -375.064862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.064862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.206820 (E_RNA) where: Base-Base interactions energy: -239.106 where: short stacking energy: -106.806 Base-Backbone interact. energy: -1.390 local terms energy: -134.711059 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -366.705344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.705344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.053192 (E_RNA) where: Base-Base interactions energy: -237.091 where: short stacking energy: -101.253 Base-Backbone interact. energy: -0.668 local terms energy: -129.294265 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -362.713824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.713824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.901701 (E_RNA) where: Base-Base interactions energy: -225.469 where: short stacking energy: -97.816 Base-Backbone interact. energy: -0.104 local terms energy: -137.329010 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.188 (S_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: 121 Temperature: 1.050000 Total energy: -343.842046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.842046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.179007 (E_RNA) where: Base-Base interactions energy: -228.817 where: short stacking energy: -95.185 Base-Backbone interact. energy: -0.211 local terms energy: -115.151025 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -340.486511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.486511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.730008 (E_RNA) where: Base-Base interactions energy: -221.988 where: short stacking energy: -92.511 Base-Backbone interact. energy: 0.714 local terms energy: -119.455828 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -336.467716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.467716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.875325 (E_RNA) where: Base-Base interactions energy: -212.285 where: short stacking energy: -86.980 Base-Backbone interact. energy: -1.969 local terms energy: -122.621114 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -344.950840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.950840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.090914 (E_RNA) where: Base-Base interactions energy: -222.498 where: short stacking energy: -95.310 Base-Backbone interact. energy: -0.308 local terms energy: -122.284994 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -316.404997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.404997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.671165 (E_RNA) where: Base-Base interactions energy: -203.319 where: short stacking energy: -79.183 Base-Backbone interact. energy: -0.856 local terms energy: -112.495970 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -318.005068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.005068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.053829 (E_RNA) where: Base-Base interactions energy: -206.962 where: short stacking energy: -82.597 Base-Backbone interact. energy: -0.026 local terms energy: -111.066050 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.049 (S_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: 121 Temperature: 1.350000 Total energy: -313.509558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.509558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.606665 (E_RNA) where: Base-Base interactions energy: -200.749 where: short stacking energy: -80.004 Base-Backbone interact. energy: 1.746 local terms energy: -114.604469 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.097 (S_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: 122 Temperature: 0.900000 Total energy: -372.422680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.422680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.539767 (E_RNA) where: Base-Base interactions energy: -238.113 where: short stacking energy: -105.659 Base-Backbone interact. energy: -0.790 local terms energy: -133.636845 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -367.505716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.505716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.652736 (E_RNA) where: Base-Base interactions energy: -224.792 where: short stacking energy: -103.850 Base-Backbone interact. energy: -0.478 local terms energy: -142.383252 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -362.673676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.673676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.937035 (E_RNA) where: Base-Base interactions energy: -233.136 where: short stacking energy: -103.816 Base-Backbone interact. energy: -0.581 local terms energy: -129.220353 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.263 (S_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: 122 Temperature: 1.050000 Total energy: -354.097539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.097539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.168021 (E_RNA) where: Base-Base interactions energy: -228.399 where: short stacking energy: -97.907 Base-Backbone interact. energy: -0.541 local terms energy: -125.228183 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -333.456619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.456619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.598208 (E_RNA) where: Base-Base interactions energy: -222.187 where: short stacking energy: -90.432 Base-Backbone interact. energy: -0.243 local terms energy: -111.167720 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -318.601271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.601271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.816656 (E_RNA) where: Base-Base interactions energy: -197.879 where: short stacking energy: -80.583 Base-Backbone interact. energy: -1.073 local terms energy: -119.864107 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.215 (S_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: 122 Temperature: 1.200000 Total energy: -325.293136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.293136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.929355 (E_RNA) where: Base-Base interactions energy: -218.589 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.453 local terms energy: -106.887198 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -319.900589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.900589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.232097 (E_RNA) where: Base-Base interactions energy: -215.271 where: short stacking energy: -81.589 Base-Backbone interact. energy: -0.331 local terms energy: -104.630134 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -309.878450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.878450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.233332 (E_RNA) where: Base-Base interactions energy: -206.950 where: short stacking energy: -88.208 Base-Backbone interact. energy: -0.569 local terms energy: -102.714809 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -303.314890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.314890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.531586 (E_RNA) where: Base-Base interactions energy: -204.079 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.609 local terms energy: -98.844307 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -6.784 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -370.354423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.354423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.422189 (E_RNA) where: Base-Base interactions energy: -231.194 where: short stacking energy: -100.931 Base-Backbone interact. energy: -0.578 local terms energy: -138.650900 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -360.972187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.972187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.185348 (E_RNA) where: Base-Base interactions energy: -233.551 where: short stacking energy: -98.680 Base-Backbone interact. energy: -0.969 local terms energy: -126.665356 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -361.362604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.362604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.400580 (E_RNA) where: Base-Base interactions energy: -229.070 where: short stacking energy: -99.695 Base-Backbone interact. energy: -0.759 local terms energy: -131.571587 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.038 (S_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: 123 Temperature: 1.050000 Total energy: -349.372858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.372858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.460366 (E_RNA) where: Base-Base interactions energy: -227.834 where: short stacking energy: -96.297 Base-Backbone interact. energy: -0.065 local terms energy: -121.561238 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -338.083027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.083027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.581385 (E_RNA) where: Base-Base interactions energy: -217.529 where: short stacking energy: -94.995 Base-Backbone interact. energy: -0.333 local terms energy: -120.719694 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -328.250431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.250431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.992945 (E_RNA) where: Base-Base interactions energy: -209.112 where: short stacking energy: -85.553 Base-Backbone interact. energy: -1.308 local terms energy: -118.572928 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.743 (S_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: 123 Temperature: 1.200000 Total energy: -329.230586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.230586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.412039 (E_RNA) where: Base-Base interactions energy: -211.496 where: short stacking energy: -84.888 Base-Backbone interact. energy: -0.294 local terms energy: -117.622539 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -329.477392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.477392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.811892 (E_RNA) where: Base-Base interactions energy: -207.691 where: short stacking energy: -84.595 Base-Backbone interact. energy: -0.956 local terms energy: -121.164664 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -303.609988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.609988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.771316 (E_RNA) where: Base-Base interactions energy: -189.031 where: short stacking energy: -78.713 Base-Backbone interact. energy: -0.373 local terms energy: -114.367540 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -299.163075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.163075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.382656 (E_RNA) where: Base-Base interactions energy: -184.917 where: short stacking energy: -87.965 Base-Backbone interact. energy: 0.163 local terms energy: -114.628242 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.220 (S_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: 124 Temperature: 0.900000 Total energy: -377.870180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.870180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.068725 (E_RNA) where: Base-Base interactions energy: -232.212 where: short stacking energy: -105.915 Base-Backbone interact. energy: -1.417 local terms energy: -144.440044 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -375.529045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.529045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.580534 (E_RNA) where: Base-Base interactions energy: -232.701 where: short stacking energy: -106.757 Base-Backbone interact. energy: 1.689 local terms energy: -144.568298 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.051 (S_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: 124 Temperature: 1.000000 Total energy: -355.045039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.045039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.165043 (E_RNA) where: Base-Base interactions energy: -226.075 where: short stacking energy: -103.135 Base-Backbone interact. energy: -0.252 local terms energy: -128.837776 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -348.878701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.878701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.931026 (E_RNA) where: Base-Base interactions energy: -227.371 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.110 local terms energy: -121.449932 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -337.978744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.978744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.172640 (E_RNA) where: Base-Base interactions energy: -213.846 where: short stacking energy: -87.861 Base-Backbone interact. energy: -0.794 local terms energy: -123.531959 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -331.077447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.077447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.371030 (E_RNA) where: Base-Base interactions energy: -221.077 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.166 local terms energy: -110.127372 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -322.355487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.355487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.661630 (E_RNA) where: Base-Base interactions energy: -203.501 where: short stacking energy: -78.797 Base-Backbone interact. energy: -1.387 local terms energy: -117.774227 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -321.662563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.662563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.764636 (E_RNA) where: Base-Base interactions energy: -210.771 where: short stacking energy: -79.915 Base-Backbone interact. energy: 0.175 local terms energy: -111.168841 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -334.156828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.156828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.302255 (E_RNA) where: Base-Base interactions energy: -208.051 where: short stacking energy: -89.488 Base-Backbone interact. energy: 1.858 local terms energy: -128.108911 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.145 (S_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: 124 Temperature: 1.350000 Total energy: -300.740955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.740955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.976295 (E_RNA) where: Base-Base interactions energy: -189.190 where: short stacking energy: -69.849 Base-Backbone interact. energy: -0.735 local terms energy: -111.051175 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -380.105870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.105870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.149051 (E_RNA) where: Base-Base interactions energy: -243.324 where: short stacking energy: -109.347 Base-Backbone interact. energy: 0.602 local terms energy: -137.426725 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.043 (S_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: 125 Temperature: 0.950000 Total energy: -355.565781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.565781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.739664 (E_RNA) where: Base-Base interactions energy: -230.635 where: short stacking energy: -105.145 Base-Backbone interact. energy: -0.096 local terms energy: -125.008843 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -359.001856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.001856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.337982 (E_RNA) where: Base-Base interactions energy: -235.674 where: short stacking energy: -97.381 Base-Backbone interact. energy: -1.010 local terms energy: -122.653550 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.336 (S_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: 125 Temperature: 1.050000 Total energy: -353.257695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.257695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.658609 (E_RNA) where: Base-Base interactions energy: -221.191 where: short stacking energy: -101.225 Base-Backbone interact. energy: -1.023 local terms energy: -131.445203 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -330.367514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.367514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.418489 (E_RNA) where: Base-Base interactions energy: -211.518 where: short stacking energy: -82.721 Base-Backbone interact. energy: -0.581 local terms energy: -118.319966 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.051 (S_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: 125 Temperature: 1.150000 Total energy: -347.327206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.327206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.473521 (E_RNA) where: Base-Base interactions energy: -212.068 where: short stacking energy: -91.512 Base-Backbone interact. energy: -0.963 local terms energy: -134.442395 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.146 (S_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: 125 Temperature: 1.200000 Total energy: -329.707316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.707316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.762293 (E_RNA) where: Base-Base interactions energy: -212.754 where: short stacking energy: -83.839 Base-Backbone interact. energy: -0.882 local terms energy: -116.126099 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -316.901957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.901957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.178569 (E_RNA) where: Base-Base interactions energy: -208.358 where: short stacking energy: -88.542 Base-Backbone interact. energy: -0.047 local terms energy: -108.772949 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -302.998655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.998655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.227635 (E_RNA) where: Base-Base interactions energy: -195.245 where: short stacking energy: -77.775 Base-Backbone interact. energy: -0.136 local terms energy: -107.846615 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.229 (S_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: 125 Temperature: 1.350000 Total energy: -304.093520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.093520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.895826 (E_RNA) where: Base-Base interactions energy: -191.669 where: short stacking energy: -77.201 Base-Backbone interact. energy: -0.305 local terms energy: -112.921684 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -370.295146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.295146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.585403 (E_RNA) where: Base-Base interactions energy: -227.221 where: short stacking energy: -92.732 Base-Backbone interact. energy: -1.719 local terms energy: -141.645259 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -370.399783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.399783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.479248 (E_RNA) where: Base-Base interactions energy: -241.494 where: short stacking energy: -105.563 Base-Backbone interact. energy: -1.313 local terms energy: -127.671577 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -355.219878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.219878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.355582 (E_RNA) where: Base-Base interactions energy: -227.915 where: short stacking energy: -100.122 Base-Backbone interact. energy: -0.171 local terms energy: -127.269975 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -349.487060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.487060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.810247 (E_RNA) where: Base-Base interactions energy: -230.141 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.391 local terms energy: -119.277989 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -335.521529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.521529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.640133 (E_RNA) where: Base-Base interactions energy: -214.957 where: short stacking energy: -88.082 Base-Backbone interact. energy: -0.900 local terms energy: -119.783782 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -336.489965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.489965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.967250 (E_RNA) where: Base-Base interactions energy: -209.553 where: short stacking energy: -91.034 Base-Backbone interact. energy: -0.452 local terms energy: -126.962836 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -326.143109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.143109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.498170 (E_RNA) where: Base-Base interactions energy: -210.179 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.570 local terms energy: -115.748503 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -318.351781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.351781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.609138 (E_RNA) where: Base-Base interactions energy: -204.833 where: short stacking energy: -89.549 Base-Backbone interact. energy: -0.570 local terms energy: -113.206244 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -308.211548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.211548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.321364 (E_RNA) where: Base-Base interactions energy: -196.566 where: short stacking energy: -81.436 Base-Backbone interact. energy: 0.879 local terms energy: -112.634584 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.110 (S_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: 126 Temperature: 1.350000 Total energy: -305.910405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.910405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.430725 (E_RNA) where: Base-Base interactions energy: -201.418 where: short stacking energy: -79.809 Base-Backbone interact. energy: -0.738 local terms energy: -104.274834 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.520 (S_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: 127 Temperature: 0.900000 Total energy: -365.243396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.243396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.331059 (E_RNA) where: Base-Base interactions energy: -244.288 where: short stacking energy: -109.653 Base-Backbone interact. energy: -1.279 local terms energy: -119.763667 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -359.186401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.186401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.286309 (E_RNA) where: Base-Base interactions energy: -234.033 where: short stacking energy: -100.653 Base-Backbone interact. energy: -0.123 local terms energy: -125.130401 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -354.308805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.308805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.761632 (E_RNA) where: Base-Base interactions energy: -220.882 where: short stacking energy: -95.397 Base-Backbone interact. energy: -1.306 local terms energy: -132.573921 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.453 (S_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: -345.856850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.856850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.017601 (E_RNA) where: Base-Base interactions energy: -215.786 where: short stacking energy: -95.914 Base-Backbone interact. energy: 0.244 local terms energy: -130.475546 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.161 (S_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: 127 Temperature: 1.100000 Total energy: -342.362387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.362387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.454508 (E_RNA) where: Base-Base interactions energy: -214.972 where: short stacking energy: -88.365 Base-Backbone interact. energy: 0.713 local terms energy: -128.196095 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -337.154466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.154466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.249629 (E_RNA) where: Base-Base interactions energy: -212.231 where: short stacking energy: -91.246 Base-Backbone interact. energy: -0.828 local terms energy: -124.190466 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.095 (S_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: 127 Temperature: 1.200000 Total energy: -336.716139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.716139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.137746 (E_RNA) where: Base-Base interactions energy: -217.883 where: short stacking energy: -93.831 Base-Backbone interact. energy: 1.191 local terms energy: -120.445211 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -311.522562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.522562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.600178 (E_RNA) where: Base-Base interactions energy: -206.399 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.154 local terms energy: -105.047071 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 0.078 (S_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: 127 Temperature: 1.300000 Total energy: -322.465918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.465918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.540231 (E_RNA) where: Base-Base interactions energy: -201.727 where: short stacking energy: -81.747 Base-Backbone interact. energy: -0.930 local terms energy: -119.882366 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -303.258099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.258099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.427638 (E_RNA) where: Base-Base interactions energy: -193.807 where: short stacking energy: -82.573 Base-Backbone interact. energy: 1.162 local terms energy: -110.781946 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -364.222194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.222194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.318108 (E_RNA) where: Base-Base interactions energy: -232.619 where: short stacking energy: -99.929 Base-Backbone interact. energy: -1.775 local terms energy: -129.923790 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.096 (S_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: -371.495343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.495343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.603276 (E_RNA) where: Base-Base interactions energy: -231.576 where: short stacking energy: -96.481 Base-Backbone interact. energy: -0.007 local terms energy: -140.020046 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.108 (S_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: 128 Temperature: 1.000000 Total energy: -352.135421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.135421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.139974 (E_RNA) where: Base-Base interactions energy: -229.570 where: short stacking energy: -98.432 Base-Backbone interact. energy: -0.763 local terms energy: -121.806441 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -342.528247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.528247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.836301 (E_RNA) where: Base-Base interactions energy: -229.109 where: short stacking energy: -97.208 Base-Backbone interact. energy: -0.276 local terms energy: -113.451119 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -336.564211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.564211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.158184 (E_RNA) where: Base-Base interactions energy: -211.672 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.273 local terms energy: -125.213082 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -331.410633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.410633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684609 (E_RNA) where: Base-Base interactions energy: -209.350 where: short stacking energy: -85.246 Base-Backbone interact. energy: -0.640 local terms energy: -121.694361 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -332.809306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.809306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.940847 (E_RNA) where: Base-Base interactions energy: -212.146 where: short stacking energy: -90.834 Base-Backbone interact. energy: -1.658 local terms energy: -119.136927 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.132 (S_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: 128 Temperature: 1.250000 Total energy: -312.286565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.286565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.044035 (E_RNA) where: Base-Base interactions energy: -199.955 where: short stacking energy: -83.309 Base-Backbone interact. energy: -0.820 local terms energy: -112.268752 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -317.547933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.547933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.693671 (E_RNA) where: Base-Base interactions energy: -201.167 where: short stacking energy: -83.955 Base-Backbone interact. energy: -0.829 local terms energy: -115.697343 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.146 (S_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: 128 Temperature: 1.350000 Total energy: -312.819618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.819618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.999552 (E_RNA) where: Base-Base interactions energy: -215.113 where: short stacking energy: -94.775 Base-Backbone interact. energy: -0.100 local terms energy: -97.786197 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.180 (S_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: 129 Temperature: 0.900000 Total energy: -367.287006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.287006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.772306 (E_RNA) where: Base-Base interactions energy: -231.122 where: short stacking energy: -100.982 Base-Backbone interact. energy: -1.346 local terms energy: -135.304923 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -368.981559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.981559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.116047 (E_RNA) where: Base-Base interactions energy: -235.721 where: short stacking energy: -98.628 Base-Backbone interact. energy: -0.816 local terms energy: -132.579045 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -351.996129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.996129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.403162 (E_RNA) where: Base-Base interactions energy: -217.833 where: short stacking energy: -95.092 Base-Backbone interact. energy: -1.602 local terms energy: -132.967967 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.407 (S_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: 129 Temperature: 1.050000 Total energy: -352.053471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.053471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.577896 (E_RNA) where: Base-Base interactions energy: -224.404 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.495 local terms energy: -127.679044 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -341.719286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.719286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.850886 (E_RNA) where: Base-Base interactions energy: -225.198 where: short stacking energy: -89.301 Base-Backbone interact. energy: 0.130 local terms energy: -116.783088 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.132 (S_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: 129 Temperature: 1.150000 Total energy: -337.134937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.134937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.472204 (E_RNA) where: Base-Base interactions energy: -211.424 where: short stacking energy: -91.881 Base-Backbone interact. energy: -1.405 local terms energy: -124.643244 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.337 (S_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: 129 Temperature: 1.200000 Total energy: -316.478101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.478101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.698474 (E_RNA) where: Base-Base interactions energy: -197.870 where: short stacking energy: -83.197 Base-Backbone interact. energy: -0.573 local terms energy: -118.255486 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -322.047511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.047511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.057048 (E_RNA) where: Base-Base interactions energy: -208.149 where: short stacking energy: -85.943 Base-Backbone interact. energy: 1.071 local terms energy: -114.979029 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -307.629674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.629674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.080466 (E_RNA) where: Base-Base interactions energy: -195.986 where: short stacking energy: -79.784 Base-Backbone interact. energy: -0.362 local terms energy: -111.732116 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -305.523323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.523323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.694309 (E_RNA) where: Base-Base interactions energy: -197.675 where: short stacking energy: -76.251 Base-Backbone interact. energy: -0.746 local terms energy: -107.272720 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -375.826862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.826862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.182790 (E_RNA) where: Base-Base interactions energy: -230.615 where: short stacking energy: -99.906 Base-Backbone interact. energy: -1.861 local terms energy: -143.706255 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -361.610466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.610466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.775210 (E_RNA) where: Base-Base interactions energy: -236.141 where: short stacking energy: -102.190 Base-Backbone interact. energy: -0.949 local terms energy: -124.684437 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -356.686614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.686614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.012568 (E_RNA) where: Base-Base interactions energy: -228.975 where: short stacking energy: -105.156 Base-Backbone interact. energy: -0.567 local terms energy: -127.470604 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -344.278006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.278006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.342386 (E_RNA) where: Base-Base interactions energy: -216.354 where: short stacking energy: -87.504 Base-Backbone interact. energy: -2.034 local terms energy: -125.954035 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -331.775413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.775413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.005979 (E_RNA) where: Base-Base interactions energy: -221.651 where: short stacking energy: -97.782 Base-Backbone interact. energy: -0.123 local terms energy: -110.231390 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.231 (S_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: 130 Temperature: 1.150000 Total energy: -331.439712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.439712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.517883 (E_RNA) where: Base-Base interactions energy: -214.719 where: short stacking energy: -84.697 Base-Backbone interact. energy: -0.341 local terms energy: -116.458140 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -326.719299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.719299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.897525 (E_RNA) where: Base-Base interactions energy: -200.475 where: short stacking energy: -74.999 Base-Backbone interact. energy: 0.438 local terms energy: -126.860091 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -312.345159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.345159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.841643 (E_RNA) where: Base-Base interactions energy: -207.184 where: short stacking energy: -88.409 Base-Backbone interact. energy: -0.220 local terms energy: -105.437321 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -11.571 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -304.338944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.338944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.411079 (E_RNA) where: Base-Base interactions energy: -195.574 where: short stacking energy: -76.773 Base-Backbone interact. energy: -0.595 local terms energy: -108.241952 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.072 (S_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: 130 Temperature: 1.350000 Total energy: -313.705089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.705089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.911665 (E_RNA) where: Base-Base interactions energy: -206.345 where: short stacking energy: -82.460 Base-Backbone interact. energy: -0.340 local terms energy: -107.227213 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.207 (S_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: 131 Temperature: 0.900000 Total energy: -371.825218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.825218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.897137 (E_RNA) where: Base-Base interactions energy: -236.686 where: short stacking energy: -99.836 Base-Backbone interact. energy: -0.300 local terms energy: -134.910600 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.072 (S_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: 131 Temperature: 0.950000 Total energy: -378.668602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.668602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.706278 (E_RNA) where: Base-Base interactions energy: -240.193 where: short stacking energy: -105.748 Base-Backbone interact. energy: -1.578 local terms energy: -136.935073 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -360.212299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.212299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.337162 (E_RNA) where: Base-Base interactions energy: -227.905 where: short stacking energy: -103.328 Base-Backbone interact. energy: -1.042 local terms energy: -131.389811 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.125 (S_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: 131 Temperature: 1.050000 Total energy: -344.686685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.686685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.873875 (E_RNA) where: Base-Base interactions energy: -223.648 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.288 local terms energy: -120.937068 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -337.404545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.404545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.777773 (E_RNA) where: Base-Base interactions energy: -216.808 where: short stacking energy: -101.009 Base-Backbone interact. energy: -0.401 local terms energy: -120.569214 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.373 (S_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: 131 Temperature: 1.150000 Total energy: -333.080506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.080506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.282030 (E_RNA) where: Base-Base interactions energy: -212.928 where: short stacking energy: -82.509 Base-Backbone interact. energy: -0.598 local terms energy: -119.755850 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -333.549474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.549474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.718797 (E_RNA) where: Base-Base interactions energy: -216.266 where: short stacking energy: -89.690 Base-Backbone interact. energy: -0.206 local terms energy: -117.246311 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -322.238490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.238490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.884043 (E_RNA) where: Base-Base interactions energy: -205.219 where: short stacking energy: -85.851 Base-Backbone interact. energy: -1.693 local terms energy: -115.972762 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.646 (S_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: 131 Temperature: 1.300000 Total energy: -306.790747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.790747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.939512 (E_RNA) where: Base-Base interactions energy: -194.464 where: short stacking energy: -76.728 Base-Backbone interact. energy: -1.782 local terms energy: -110.693334 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -306.675106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.675106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.875173 (E_RNA) where: Base-Base interactions energy: -202.337 where: short stacking energy: -85.896 Base-Backbone interact. energy: -0.294 local terms energy: -104.244550 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.200 (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: 132 Temperature: 0.900000 Total energy: -371.775059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.775059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.039895 (E_RNA) where: Base-Base interactions energy: -243.295 where: short stacking energy: -108.984 Base-Backbone interact. energy: -1.068 local terms energy: -127.676602 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -360.392161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.392161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.536719 (E_RNA) where: Base-Base interactions energy: -230.433 where: short stacking energy: -97.454 Base-Backbone interact. energy: -1.227 local terms energy: -128.876552 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -356.745238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.745238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.253242 (E_RNA) where: Base-Base interactions energy: -224.499 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.638 local terms energy: -132.117051 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -346.590088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.590088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.864563 (E_RNA) where: Base-Base interactions energy: -221.476 where: short stacking energy: -95.498 Base-Backbone interact. energy: -0.222 local terms energy: -125.166053 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -336.688785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.688785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.046896 (E_RNA) where: Base-Base interactions energy: -208.429 where: short stacking energy: -82.202 Base-Backbone interact. energy: -0.868 local terms energy: -127.750183 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.358 (S_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: 132 Temperature: 1.150000 Total energy: -340.402386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.402386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.602210 (E_RNA) where: Base-Base interactions energy: -219.507 where: short stacking energy: -94.027 Base-Backbone interact. energy: -0.721 local terms energy: -120.374189 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.200 (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: 132 Temperature: 1.200000 Total energy: -322.712517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.712517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.759807 (E_RNA) where: Base-Base interactions energy: -210.194 where: short stacking energy: -83.473 Base-Backbone interact. energy: 0.972 local terms energy: -113.537964 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -319.862881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.862881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.347756 (E_RNA) where: Base-Base interactions energy: -212.423 where: short stacking energy: -86.776 Base-Backbone interact. energy: -0.012 local terms energy: -107.912625 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -312.101329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.101329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.261976 (E_RNA) where: Base-Base interactions energy: -197.293 where: short stacking energy: -75.411 Base-Backbone interact. energy: -0.695 local terms energy: -114.273937 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -313.737372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.737372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.824418 (E_RNA) where: Base-Base interactions energy: -201.291 where: short stacking energy: -73.723 Base-Backbone interact. energy: -1.227 local terms energy: -111.306185 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -364.451513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.451513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.487921 (E_RNA) where: Base-Base interactions energy: -239.983 where: short stacking energy: -106.872 Base-Backbone interact. energy: -1.579 local terms energy: -122.925401 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -363.346065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.346065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.513010 (E_RNA) where: Base-Base interactions energy: -228.907 where: short stacking energy: -98.225 Base-Backbone interact. energy: 0.188 local terms energy: -134.793651 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -356.210725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.210725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.364570 (E_RNA) where: Base-Base interactions energy: -218.016 where: short stacking energy: -93.951 Base-Backbone interact. energy: -0.923 local terms energy: -137.425501 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -350.500758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.500758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.723173 (E_RNA) where: Base-Base interactions energy: -224.063 where: short stacking energy: -100.005 Base-Backbone interact. energy: -0.296 local terms energy: -126.364135 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -328.901414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.901414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.938843 (E_RNA) where: Base-Base interactions energy: -213.420 where: short stacking energy: -83.137 Base-Backbone interact. energy: 1.610 local terms energy: -117.129498 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.037 (S_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: 133 Temperature: 1.150000 Total energy: -336.282006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.282006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.439391 (E_RNA) where: Base-Base interactions energy: -215.878 where: short stacking energy: -92.861 Base-Backbone interact. energy: -0.106 local terms energy: -120.455206 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.157 (S_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: 133 Temperature: 1.200000 Total energy: -316.737542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.737542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.040873 (E_RNA) where: Base-Base interactions energy: -210.159 where: short stacking energy: -85.663 Base-Backbone interact. energy: -0.185 local terms energy: -106.696938 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -317.707461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.707461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.989982 (E_RNA) where: Base-Base interactions energy: -210.854 where: short stacking energy: -86.679 Base-Backbone interact. energy: -0.742 local terms energy: -106.394101 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -23.359 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -332.070227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.267939 (E_RNA) where: Base-Base interactions energy: -223.622 where: short stacking energy: -88.684 Base-Backbone interact. energy: -1.386 local terms energy: -107.259764 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.198 (S_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: 133 Temperature: 1.350000 Total energy: -307.153869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.153869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.618537 (E_RNA) where: Base-Base interactions energy: -201.504 where: short stacking energy: -86.093 Base-Backbone interact. energy: 0.783 local terms energy: -106.897392 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -380.831627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.831627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.992626 (E_RNA) where: Base-Base interactions energy: -246.631 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.036 local terms energy: -134.325226 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -363.276049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.276049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.329482 (E_RNA) where: Base-Base interactions energy: -235.753 where: short stacking energy: -99.745 Base-Backbone interact. energy: -0.094 local terms energy: -127.482294 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -357.010486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.010486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.065868 (E_RNA) where: Base-Base interactions energy: -223.668 where: short stacking energy: -100.732 Base-Backbone interact. energy: 1.265 local terms energy: -134.662833 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -338.832354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.832354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.129965 (E_RNA) where: Base-Base interactions energy: -220.238 where: short stacking energy: -94.779 Base-Backbone interact. energy: -0.362 local terms energy: -118.529553 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -357.831109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.831109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.109188 (E_RNA) where: Base-Base interactions energy: -226.835 where: short stacking energy: -97.099 Base-Backbone interact. energy: -0.136 local terms energy: -131.138347 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -329.352176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.352176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.368715 (E_RNA) where: Base-Base interactions energy: -210.753 where: short stacking energy: -88.736 Base-Backbone interact. energy: -0.247 local terms energy: -118.368759 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.017 (S_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: 134 Temperature: 1.200000 Total energy: -339.662017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.662017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.691040 (E_RNA) where: Base-Base interactions energy: -216.992 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.117 local terms energy: -122.582125 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.029 (S_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: -314.474906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.474906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.684883 (E_RNA) where: Base-Base interactions energy: -202.381 where: short stacking energy: -90.932 Base-Backbone interact. energy: 0.358 local terms energy: -112.661937 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -315.057466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.057466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.168164 (E_RNA) where: Base-Base interactions energy: -206.301 where: short stacking energy: -83.473 Base-Backbone interact. energy: -0.271 local terms energy: -108.596246 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.111 (S_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: 134 Temperature: 1.350000 Total energy: -301.433256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.433256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.895166 (E_RNA) where: Base-Base interactions energy: -198.258 where: short stacking energy: -80.508 Base-Backbone interact. energy: -0.108 local terms energy: -103.529600 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -373.309429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.309429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.423968 (E_RNA) where: Base-Base interactions energy: -238.293 where: short stacking energy: -115.861 Base-Backbone interact. energy: -0.719 local terms energy: -134.412130 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.115 (S_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: 135 Temperature: 0.950000 Total energy: -358.857765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.857765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.024125 (E_RNA) where: Base-Base interactions energy: -227.733 where: short stacking energy: -97.678 Base-Backbone interact. energy: -1.573 local terms energy: -129.718576 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -353.829005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.829005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.958779 (E_RNA) where: Base-Base interactions energy: -226.693 where: short stacking energy: -107.379 Base-Backbone interact. energy: -0.023 local terms energy: -127.242689 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -357.928644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.928644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.183205 (E_RNA) where: Base-Base interactions energy: -223.017 where: short stacking energy: -97.307 Base-Backbone interact. energy: -2.771 local terms energy: -132.394869 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.255 (S_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: -335.911455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.911455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237453 (E_RNA) where: Base-Base interactions energy: -213.981 where: short stacking energy: -95.277 Base-Backbone interact. energy: 1.310 local terms energy: -123.566545 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -334.026709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.026709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.332907 (E_RNA) where: Base-Base interactions energy: -216.895 where: short stacking energy: -94.157 Base-Backbone interact. energy: -0.189 local terms energy: -117.248680 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.306 (S_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: 135 Temperature: 1.200000 Total energy: -329.829547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.829547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.179279 (E_RNA) where: Base-Base interactions energy: -208.361 where: short stacking energy: -83.962 Base-Backbone interact. energy: -0.709 local terms energy: -121.109118 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.350 (S_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: 135 Temperature: 1.250000 Total energy: -310.573915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.573915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.055270 (E_RNA) where: Base-Base interactions energy: -204.021 where: short stacking energy: -89.903 Base-Backbone interact. energy: 2.037 local terms energy: -109.070665 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -305.890321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.890321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.496432 (E_RNA) where: Base-Base interactions energy: -206.808 where: short stacking energy: -86.152 Base-Backbone interact. energy: -0.609 local terms energy: -99.079951 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.606 (S_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: 135 Temperature: 1.350000 Total energy: -303.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.132147 (E_RNA) where: Base-Base interactions energy: -198.432 where: short stacking energy: -88.338 Base-Backbone interact. energy: -0.194 local terms energy: -105.505939 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -373.072859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.072859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.681967 (E_RNA) where: Base-Base interactions energy: -241.691 where: short stacking energy: -105.004 Base-Backbone interact. energy: 1.503 local terms energy: -133.494351 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. 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: -371.088752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.088752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.123445 (E_RNA) where: Base-Base interactions energy: -234.502 where: short stacking energy: -108.910 Base-Backbone interact. energy: -0.046 local terms energy: -136.575403 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -345.035694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.035694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.219695 (E_RNA) where: Base-Base interactions energy: -221.420 where: short stacking energy: -100.744 Base-Backbone interact. energy: -1.811 local terms energy: -121.988581 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.184 (S_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: 136 Temperature: 1.050000 Total energy: -349.179314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.179314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.350476 (E_RNA) where: Base-Base interactions energy: -229.188 where: short stacking energy: -99.156 Base-Backbone interact. energy: -0.676 local terms energy: -119.486808 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -334.315639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.315639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.409949 (E_RNA) where: Base-Base interactions energy: -217.325 where: short stacking energy: -86.436 Base-Backbone interact. energy: -1.011 local terms energy: -116.073802 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.094 (S_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: 136 Temperature: 1.150000 Total energy: -338.206225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.206225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.663904 (E_RNA) where: Base-Base interactions energy: -218.844 where: short stacking energy: -88.375 Base-Backbone interact. energy: -2.112 local terms energy: -117.707283 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -320.909343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.909343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.047309 (E_RNA) where: Base-Base interactions energy: -201.422 where: short stacking energy: -84.982 Base-Backbone interact. energy: -0.226 local terms energy: -119.399172 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -312.377906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.377906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.845203 (E_RNA) where: Base-Base interactions energy: -196.511 where: short stacking energy: -74.005 Base-Backbone interact. energy: -1.003 local terms energy: -115.331013 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -321.254387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.254387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.312307 (E_RNA) where: Base-Base interactions energy: -207.912 where: short stacking energy: -79.909 Base-Backbone interact. energy: -0.304 local terms energy: -113.096272 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.058 (S_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: 136 Temperature: 1.350000 Total energy: -298.581599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.581599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.968674 (E_RNA) where: Base-Base interactions energy: -188.981 where: short stacking energy: -76.739 Base-Backbone interact. energy: -0.288 local terms energy: -109.699765 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -370.835576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.835576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.990927 (E_RNA) where: Base-Base interactions energy: -241.184 where: short stacking energy: -110.314 Base-Backbone interact. energy: -0.238 local terms energy: -129.569013 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -382.477292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.477292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.617754 (E_RNA) where: Base-Base interactions energy: -243.934 where: short stacking energy: -111.175 Base-Backbone interact. energy: -1.567 local terms energy: -137.116379 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -349.566686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.566686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.749339 (E_RNA) where: Base-Base interactions energy: -217.693 where: short stacking energy: -92.681 Base-Backbone interact. energy: 2.379 local terms energy: -134.435454 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.183 (S_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: -350.001992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.001992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.033519 (E_RNA) where: Base-Base interactions energy: -215.113 where: short stacking energy: -94.455 Base-Backbone interact. energy: -0.285 local terms energy: -134.635090 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -342.385154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.385154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.385154 (E_RNA) where: Base-Base interactions energy: -217.331 where: short stacking energy: -85.425 Base-Backbone interact. energy: -0.676 local terms energy: -124.377709 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -25.874 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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -322.320744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.320744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.752953 (E_RNA) where: Base-Base interactions energy: -207.096 where: short stacking energy: -85.922 Base-Backbone interact. energy: -2.563 local terms energy: -113.093259 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -320.212772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.212772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.435791 (E_RNA) where: Base-Base interactions energy: -210.884 where: short stacking energy: -88.118 Base-Backbone interact. energy: -0.275 local terms energy: -109.277272 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.223 (S_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: 137 Temperature: 1.250000 Total energy: -324.899086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.899086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.083515 (E_RNA) where: Base-Base interactions energy: -207.033 where: short stacking energy: -90.851 Base-Backbone interact. energy: -0.183 local terms energy: -117.867200 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.184 (S_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: 137 Temperature: 1.300000 Total energy: -316.623852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.623852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.328532 (E_RNA) where: Base-Base interactions energy: -204.960 where: short stacking energy: -87.425 Base-Backbone interact. energy: -0.264 local terms energy: -112.104191 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.705 (S_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: 137 Temperature: 1.350000 Total energy: -300.360348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.360348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.847110 (E_RNA) where: Base-Base interactions energy: -198.079 where: short stacking energy: -80.550 Base-Backbone interact. energy: -0.788 local terms energy: -101.979835 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -372.664864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.664864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.678416 (E_RNA) where: Base-Base interactions energy: -227.719 where: short stacking energy: -95.802 Base-Backbone interact. energy: -1.541 local terms energy: -143.418698 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -359.192838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.192838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.451680 (E_RNA) where: Base-Base interactions energy: -228.370 where: short stacking energy: -97.926 Base-Backbone interact. energy: -0.080 local terms energy: -131.001533 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.259 (S_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: 138 Temperature: 1.000000 Total energy: -354.990939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.990939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.122761 (E_RNA) where: Base-Base interactions energy: -214.007 where: short stacking energy: -92.150 Base-Backbone interact. energy: -0.361 local terms energy: -140.755259 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -348.201636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.201636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.243429 (E_RNA) where: Base-Base interactions energy: -215.848 where: short stacking energy: -93.394 Base-Backbone interact. energy: -0.161 local terms energy: -132.234304 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -334.337638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.337638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.995039 (E_RNA) where: Base-Base interactions energy: -217.842 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.689 local terms energy: -116.464174 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -322.149059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.149059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.537836 (E_RNA) where: Base-Base interactions energy: -203.376 where: short stacking energy: -83.805 Base-Backbone interact. energy: -0.715 local terms energy: -118.447007 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -325.940901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.940901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.206193 (E_RNA) where: Base-Base interactions energy: -217.048 where: short stacking energy: -90.363 Base-Backbone interact. energy: 0.865 local terms energy: -110.023387 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -317.393342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.393342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.529824 (E_RNA) where: Base-Base interactions energy: -208.168 where: short stacking energy: -90.770 Base-Backbone interact. energy: 3.499 local terms energy: -112.860468 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.136 (S_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: -318.512250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.512250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.526733 (E_RNA) where: Base-Base interactions energy: -203.284 where: short stacking energy: -85.202 Base-Backbone interact. energy: -1.430 local terms energy: -113.813490 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -310.871721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.871721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.003828 (E_RNA) where: Base-Base interactions energy: -209.091 where: short stacking energy: -83.014 Base-Backbone interact. energy: -0.114 local terms energy: -101.798904 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -368.352596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.352596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.396093 (E_RNA) where: Base-Base interactions energy: -225.621 where: short stacking energy: -100.165 Base-Backbone interact. energy: -1.376 local terms energy: -141.399387 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.043 (S_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: 139 Temperature: 0.950000 Total energy: -352.637262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.637262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.669308 (E_RNA) where: Base-Base interactions energy: -228.813 where: short stacking energy: -101.461 Base-Backbone interact. energy: 1.371 local terms energy: -125.226965 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -360.509822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.509822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.582876 (E_RNA) where: Base-Base interactions energy: -228.706 where: short stacking energy: -99.139 Base-Backbone interact. energy: -0.666 local terms energy: -131.210809 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.073 (S_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: 139 Temperature: 1.050000 Total energy: -359.585502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.585502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.763517 (E_RNA) where: Base-Base interactions energy: -224.961 where: short stacking energy: -100.078 Base-Backbone interact. energy: -0.382 local terms energy: -134.420869 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -341.711975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.711975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.901054 (E_RNA) where: Base-Base interactions energy: -214.933 where: short stacking energy: -91.239 Base-Backbone interact. energy: -0.079 local terms energy: -126.889255 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -340.736232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.736232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.993785 (E_RNA) where: Base-Base interactions energy: -213.539 where: short stacking energy: -94.120 Base-Backbone interact. energy: -1.442 local terms energy: -126.012558 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -320.281521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.281521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.655973 (E_RNA) where: Base-Base interactions energy: -208.194 where: short stacking energy: -82.561 Base-Backbone interact. energy: -1.315 local terms energy: -111.146111 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.374 (S_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: -327.604048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.604048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.611380 (E_RNA) where: Base-Base interactions energy: -219.732 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.137 local terms energy: -107.742679 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -318.795885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.795885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.308044 (E_RNA) where: Base-Base interactions energy: -206.194 where: short stacking energy: -86.965 Base-Backbone interact. energy: -0.168 local terms energy: -112.945832 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.512 (S_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: 139 Temperature: 1.350000 Total energy: -315.393212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.393212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.442675 (E_RNA) where: Base-Base interactions energy: -202.146 where: short stacking energy: -82.331 Base-Backbone interact. energy: -1.056 local terms energy: -112.240482 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -373.356376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.356376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.734785 (E_RNA) where: Base-Base interactions energy: -238.149 where: short stacking energy: -102.033 Base-Backbone interact. energy: -0.069 local terms energy: -135.516711 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -368.199052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.199052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.295649 (E_RNA) where: Base-Base interactions energy: -232.525 where: short stacking energy: -104.725 Base-Backbone interact. energy: -0.456 local terms energy: -135.314567 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.097 (S_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: 140 Temperature: 1.000000 Total energy: -352.857109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.857109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.015507 (E_RNA) where: Base-Base interactions energy: -230.457 where: short stacking energy: -104.049 Base-Backbone interact. energy: 0.057 local terms energy: -122.614865 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -349.223822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.223822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.349229 (E_RNA) where: Base-Base interactions energy: -228.776 where: short stacking energy: -96.531 Base-Backbone interact. energy: -0.018 local terms energy: -120.555454 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.125 (S_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: 140 Temperature: 1.100000 Total energy: -338.200125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.200125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.262261 (E_RNA) where: Base-Base interactions energy: -217.327 where: short stacking energy: -89.976 Base-Backbone interact. energy: -1.766 local terms energy: -119.169114 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -330.736148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.736148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.855720 (E_RNA) where: Base-Base interactions energy: -208.677 where: short stacking energy: -92.540 Base-Backbone interact. energy: -0.135 local terms energy: -122.043598 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -341.424882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.424882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.597258 (E_RNA) where: Base-Base interactions energy: -229.723 where: short stacking energy: -95.715 Base-Backbone interact. energy: -1.450 local terms energy: -110.424332 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.172 (S_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: -314.569447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.569447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.612695 (E_RNA) where: Base-Base interactions energy: -209.667 where: short stacking energy: -88.820 Base-Backbone interact. energy: -0.012 local terms energy: -104.933218 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -320.387692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.387692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.662263 (E_RNA) where: Base-Base interactions energy: -211.675 where: short stacking energy: -89.726 Base-Backbone interact. energy: -0.068 local terms energy: -108.919679 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -310.762333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.762333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.909363 (E_RNA) where: Base-Base interactions energy: -200.898 where: short stacking energy: -75.927 Base-Backbone interact. energy: -1.287 local terms energy: -108.724193 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.147 (S_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: 141 Temperature: 0.900000 Total energy: -373.427545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.427545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.606972 (E_RNA) where: Base-Base interactions energy: -224.510 where: short stacking energy: -95.716 Base-Backbone interact. energy: -0.081 local terms energy: -149.016354 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. 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: -363.862580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.862580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.882151 (E_RNA) where: Base-Base interactions energy: -234.797 where: short stacking energy: -100.570 Base-Backbone interact. energy: 1.042 local terms energy: -130.126750 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.020 (S_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: -352.644487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.644487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.665917 (E_RNA) where: Base-Base interactions energy: -221.997 where: short stacking energy: -91.462 Base-Backbone interact. energy: -0.271 local terms energy: -130.397905 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.021 (S_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: 141 Temperature: 1.050000 Total energy: -347.456819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.456819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.509455 (E_RNA) where: Base-Base interactions energy: -223.228 where: short stacking energy: -88.120 Base-Backbone interact. energy: -1.106 local terms energy: -123.174804 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.053 (S_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: 141 Temperature: 1.100000 Total energy: -333.467524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.467524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.593319 (E_RNA) where: Base-Base interactions energy: -206.078 where: short stacking energy: -93.235 Base-Backbone interact. energy: 2.576 local terms energy: -130.091434 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -319.264752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.264752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.316962 (E_RNA) where: Base-Base interactions energy: -203.583 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.477 local terms energy: -115.256099 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.052 (S_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: 141 Temperature: 1.200000 Total energy: -337.330734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.330734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.401147 (E_RNA) where: Base-Base interactions energy: -210.039 where: short stacking energy: -87.803 Base-Backbone interact. energy: -0.116 local terms energy: -127.245578 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -310.961596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.961596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.085028 (E_RNA) where: Base-Base interactions energy: -206.277 where: short stacking energy: -90.779 Base-Backbone interact. energy: -1.588 local terms energy: -103.220371 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.123 (S_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: 141 Temperature: 1.300000 Total energy: -315.445909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.445909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.699776 (E_RNA) where: Base-Base interactions energy: -199.904 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.902 local terms energy: -114.894304 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -310.797252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.797252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.957582 (E_RNA) where: Base-Base interactions energy: -202.598 where: short stacking energy: -82.201 Base-Backbone interact. energy: -0.129 local terms energy: -108.231153 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -366.415793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.415793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.079817 (E_RNA) where: Base-Base interactions energy: -223.784 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.097 local terms energy: -143.198933 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.664 (S_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: 142 Temperature: 0.950000 Total energy: -372.987599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.987599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.266030 (E_RNA) where: Base-Base interactions energy: -245.631 where: short stacking energy: -112.192 Base-Backbone interact. energy: -0.655 local terms energy: -126.980848 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -365.448098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.448098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.050977 (E_RNA) where: Base-Base interactions energy: -231.948 where: short stacking energy: -108.990 Base-Backbone interact. energy: -1.625 local terms energy: -132.478171 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.603 (S_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: 142 Temperature: 1.050000 Total energy: -344.311671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.311671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.814780 (E_RNA) where: Base-Base interactions energy: -216.108 where: short stacking energy: -90.341 Base-Backbone interact. energy: -2.349 local terms energy: -126.357820 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.503 (S_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: -341.422176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.422176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.532304 (E_RNA) where: Base-Base interactions energy: -221.882 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.729 local terms energy: -118.921857 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -337.155689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.155689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.401582 (E_RNA) where: Base-Base interactions energy: -220.914 where: short stacking energy: -93.019 Base-Backbone interact. energy: -0.139 local terms energy: -116.348415 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.246 (S_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: -329.902896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.902896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.102474 (E_RNA) where: Base-Base interactions energy: -212.230 where: short stacking energy: -80.500 Base-Backbone interact. energy: -0.360 local terms energy: -117.513183 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.200 (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: 142 Temperature: 1.250000 Total energy: -311.446679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.446679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.870569 (E_RNA) where: Base-Base interactions energy: -209.524 where: short stacking energy: -86.525 Base-Backbone interact. energy: 2.696 local terms energy: -105.042645 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -322.523953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.523953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.624491 (E_RNA) where: Base-Base interactions energy: -216.245 where: short stacking energy: -88.999 Base-Backbone interact. energy: -0.889 local terms energy: -105.490769 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -310.991162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.991162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.218288 (E_RNA) where: Base-Base interactions energy: -212.756 where: short stacking energy: -89.299 Base-Backbone interact. energy: -0.441 local terms energy: -98.020716 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -372.234637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.234637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.298779 (E_RNA) where: Base-Base interactions energy: -230.781 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.243 local terms energy: -141.275358 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -366.162725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.162725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.570935 (E_RNA) where: Base-Base interactions energy: -224.583 where: short stacking energy: -103.613 Base-Backbone interact. energy: -0.354 local terms energy: -141.634171 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -346.761464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.761464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.891771 (E_RNA) where: Base-Base interactions energy: -223.887 where: short stacking energy: -96.197 Base-Backbone interact. energy: -0.117 local terms energy: -122.886963 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -353.155315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.155315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.188798 (E_RNA) where: Base-Base interactions energy: -223.664 where: short stacking energy: -97.044 Base-Backbone interact. energy: -0.477 local terms energy: -129.048195 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.033 (S_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: -335.397281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.397281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.639419 (E_RNA) where: Base-Base interactions energy: -213.093 where: short stacking energy: -85.453 Base-Backbone interact. energy: -0.414 local terms energy: -122.132197 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -335.392579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.392579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.539100 (E_RNA) where: Base-Base interactions energy: -207.090 where: short stacking energy: -79.208 Base-Backbone interact. energy: -0.009 local terms energy: -128.440023 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.147 (S_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: 143 Temperature: 1.200000 Total energy: -323.423348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.423348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.841436 (E_RNA) where: Base-Base interactions energy: -206.511 where: short stacking energy: -79.855 Base-Backbone interact. energy: -0.249 local terms energy: -117.081726 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.418 (S_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: 143 Temperature: 1.250000 Total energy: -321.462222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.462222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.598286 (E_RNA) where: Base-Base interactions energy: -209.652 where: short stacking energy: -81.756 Base-Backbone interact. energy: -0.451 local terms energy: -111.494877 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -307.387778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.387778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.520604 (E_RNA) where: Base-Base interactions energy: -199.377 where: short stacking energy: -77.526 Base-Backbone interact. energy: 0.807 local terms energy: -108.950491 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -307.054856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.054856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.541335 (E_RNA) where: Base-Base interactions energy: -199.825 where: short stacking energy: -85.645 Base-Backbone interact. energy: -0.124 local terms energy: -107.592285 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -366.442401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.442401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.548392 (E_RNA) where: Base-Base interactions energy: -233.386 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.190 local terms energy: -132.972249 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -364.004593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.004593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.102022 (E_RNA) where: Base-Base interactions energy: -232.487 where: short stacking energy: -105.487 Base-Backbone interact. energy: -0.168 local terms energy: -131.447060 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.097 (S_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: 144 Temperature: 1.000000 Total energy: -361.385742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.385742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.492459 (E_RNA) where: Base-Base interactions energy: -231.809 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.414 local terms energy: -129.269640 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -346.139196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.139196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.709183 (E_RNA) where: Base-Base interactions energy: -218.687 where: short stacking energy: -92.879 Base-Backbone interact. energy: -0.233 local terms energy: -127.788392 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -331.631145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.631145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.730700 (E_RNA) where: Base-Base interactions energy: -211.976 where: short stacking energy: -87.167 Base-Backbone interact. energy: 0.739 local terms energy: -120.493042 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -329.584549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.584549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.046613 (E_RNA) where: Base-Base interactions energy: -202.257 where: short stacking energy: -81.381 Base-Backbone interact. energy: -0.084 local terms energy: -127.705444 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -327.336585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.336585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.582962 (E_RNA) where: Base-Base interactions energy: -222.385 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.623 local terms energy: -104.574782 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -316.475846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.475846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.108407 (E_RNA) where: Base-Base interactions energy: -200.884 where: short stacking energy: -77.941 Base-Backbone interact. energy: -0.468 local terms energy: -115.756971 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.633 (S_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: -316.158959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.158959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.218694 (E_RNA) where: Base-Base interactions energy: -209.514 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.180 local terms energy: -106.524155 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -298.186488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.186488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.264660 (E_RNA) where: Base-Base interactions energy: -194.498 where: short stacking energy: -70.879 Base-Backbone interact. energy: -0.316 local terms energy: -103.450663 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -376.685172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.685172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.845970 (E_RNA) where: Base-Base interactions energy: -235.178 where: short stacking energy: -103.575 Base-Backbone interact. energy: -1.067 local terms energy: -140.600710 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -378.742876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.742876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.840373 (E_RNA) where: Base-Base interactions energy: -248.762 where: short stacking energy: -107.123 Base-Backbone interact. energy: -0.711 local terms energy: -129.367275 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.097 (S_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: 145 Temperature: 1.000000 Total energy: -363.120851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.120851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.168484 (E_RNA) where: Base-Base interactions energy: -235.351 where: short stacking energy: -98.469 Base-Backbone interact. energy: -0.647 local terms energy: -127.170957 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -346.038635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.038635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.044693 (E_RNA) where: Base-Base interactions energy: -225.734 where: short stacking energy: -103.922 Base-Backbone interact. energy: -0.281 local terms energy: -120.029943 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.006 (S_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: 145 Temperature: 1.100000 Total energy: -335.275945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.275945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.964229 (E_RNA) where: Base-Base interactions energy: -216.305 where: short stacking energy: -97.545 Base-Backbone interact. energy: -0.840 local terms energy: -118.819618 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -340.205537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.205537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.345337 (E_RNA) where: Base-Base interactions energy: -218.587 where: short stacking energy: -90.683 Base-Backbone interact. energy: 0.060 local terms energy: -121.819156 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -326.212226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.212226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.230664 (E_RNA) where: Base-Base interactions energy: -214.134 where: short stacking energy: -88.146 Base-Backbone interact. energy: -0.948 local terms energy: -111.147869 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.018 (S_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: -312.957582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.957582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.467308 (E_RNA) where: Base-Base interactions energy: -198.775 where: short stacking energy: -76.359 Base-Backbone interact. energy: -0.043 local terms energy: -114.649308 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -315.396487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.396487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.136188 (E_RNA) where: Base-Base interactions energy: -209.141 where: short stacking energy: -82.745 Base-Backbone interact. energy: -0.343 local terms energy: -106.652363 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -306.580723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.580723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.000557 (E_RNA) where: Base-Base interactions energy: -198.961 where: short stacking energy: -76.580 Base-Backbone interact. energy: -0.875 local terms energy: -107.164871 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -371.261755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.261755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.390390 (E_RNA) where: Base-Base interactions energy: -233.205 where: short stacking energy: -100.897 Base-Backbone interact. energy: -1.051 local terms energy: -137.134243 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. 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: -363.303373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.303373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.396157 (E_RNA) where: Base-Base interactions energy: -233.628 where: short stacking energy: -104.696 Base-Backbone interact. energy: -0.246 local terms energy: -129.522086 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.093 (S_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: -360.660709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.660709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.923773 (E_RNA) where: Base-Base interactions energy: -230.907 where: short stacking energy: -100.533 Base-Backbone interact. energy: -0.096 local terms energy: -129.921272 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.263 (S_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: -343.857366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.857366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.914483 (E_RNA) where: Base-Base interactions energy: -224.895 where: short stacking energy: -103.287 Base-Backbone interact. energy: 0.276 local terms energy: -119.296055 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -353.950754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.950754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.045145 (E_RNA) where: Base-Base interactions energy: -231.529 where: short stacking energy: -96.868 Base-Backbone interact. energy: -0.320 local terms energy: -122.195879 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.094 (S_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: 146 Temperature: 1.150000 Total energy: -322.697561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.697561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.839251 (E_RNA) where: Base-Base interactions energy: -212.899 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.109 local terms energy: -109.830737 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -323.068534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.068534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.105053 (E_RNA) where: Base-Base interactions energy: -207.323 where: short stacking energy: -83.712 Base-Backbone interact. energy: -0.630 local terms energy: -115.152086 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -318.191234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.191234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.543479 (E_RNA) where: Base-Base interactions energy: -208.731 where: short stacking energy: -87.195 Base-Backbone interact. energy: 0.195 local terms energy: -110.007671 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -319.143821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.143821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.244608 (E_RNA) where: Base-Base interactions energy: -203.580 where: short stacking energy: -81.592 Base-Backbone interact. energy: -0.373 local terms energy: -115.291895 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -324.342729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.342729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.630838 (E_RNA) where: Base-Base interactions energy: -219.752 where: short stacking energy: -84.482 Base-Backbone interact. energy: 1.115 local terms energy: -105.994049 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.288 (S_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: 147 Temperature: 0.900000 Total energy: -379.181133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.181133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.311608 (E_RNA) where: Base-Base interactions energy: -239.375 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.084 local terms energy: -139.852640 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.130 (S_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: 147 Temperature: 0.950000 Total energy: -373.572206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.572206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.616049 (E_RNA) where: Base-Base interactions energy: -238.314 where: short stacking energy: -106.713 Base-Backbone interact. energy: -0.001 local terms energy: -135.301038 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -365.188135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.188135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.524769 (E_RNA) where: Base-Base interactions energy: -234.642 where: short stacking energy: -102.658 Base-Backbone interact. energy: 0.683 local terms energy: -131.566046 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -351.827659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.827659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.219831 (E_RNA) where: Base-Base interactions energy: -231.305 where: short stacking energy: -97.539 Base-Backbone interact. energy: -0.797 local terms energy: -120.117307 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 0.392 (S_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: -332.939926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.939926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.084272 (E_RNA) where: Base-Base interactions energy: -213.634 where: short stacking energy: -97.197 Base-Backbone interact. energy: -0.773 local terms energy: -118.677498 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -337.750904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.750904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.056517 (E_RNA) where: Base-Base interactions energy: -225.478 where: short stacking energy: -100.074 Base-Backbone interact. energy: -0.808 local terms energy: -111.770782 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.306 (S_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: 147 Temperature: 1.200000 Total energy: -319.030461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.030461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.143278 (E_RNA) where: Base-Base interactions energy: -210.855 where: short stacking energy: -91.640 Base-Backbone interact. energy: -0.762 local terms energy: -107.526115 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -325.147971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.147971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.385649 (E_RNA) where: Base-Base interactions energy: -207.440 where: short stacking energy: -87.195 Base-Backbone interact. energy: 0.144 local terms energy: -119.089171 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 1.238 (S_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: 147 Temperature: 1.300000 Total energy: -307.776377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.776377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.150207 (E_RNA) where: Base-Base interactions energy: -200.433 where: short stacking energy: -81.347 Base-Backbone interact. energy: -0.187 local terms energy: -107.530169 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -311.688550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.688550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.174136 (E_RNA) where: Base-Base interactions energy: -207.297 where: short stacking energy: -87.197 Base-Backbone interact. energy: 0.589 local terms energy: -105.466609 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -371.256408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.256408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.409077 (E_RNA) where: Base-Base interactions energy: -237.393 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.687 local terms energy: -133.329233 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.153 (S_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: 148 Temperature: 0.950000 Total energy: -363.243470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.243470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.353234 (E_RNA) where: Base-Base interactions energy: -240.963 where: short stacking energy: -103.737 Base-Backbone interact. energy: -0.371 local terms energy: -122.019755 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -356.007174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.007174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.088863 (E_RNA) where: Base-Base interactions energy: -225.039 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.693 local terms energy: -130.356869 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -344.994513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.994513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.123542 (E_RNA) where: Base-Base interactions energy: -223.688 where: short stacking energy: -102.836 Base-Backbone interact. energy: -0.081 local terms energy: -121.355296 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -333.424381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.424381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.465300 (E_RNA) where: Base-Base interactions energy: -212.044 where: short stacking energy: -81.262 Base-Backbone interact. energy: -1.230 local terms energy: -120.191566 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -342.868750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.868750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.198005 (E_RNA) where: Base-Base interactions energy: -217.021 where: short stacking energy: -94.968 Base-Backbone interact. energy: -0.392 local terms energy: -125.785250 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.329 (S_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: 148 Temperature: 1.200000 Total energy: -317.309245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.309245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.711451 (E_RNA) where: Base-Base interactions energy: -207.834 where: short stacking energy: -80.020 Base-Backbone interact. energy: -0.786 local terms energy: -109.090957 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -309.433372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.433372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.083501 (E_RNA) where: Base-Base interactions energy: -203.528 where: short stacking energy: -85.178 Base-Backbone interact. energy: -0.194 local terms energy: -106.361246 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -311.980959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.980959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.390484 (E_RNA) where: Base-Base interactions energy: -203.735 where: short stacking energy: -84.695 Base-Backbone interact. energy: -0.311 local terms energy: -108.344263 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.410 (S_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: 148 Temperature: 1.350000 Total energy: -308.071098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.071098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.231987 (E_RNA) where: Base-Base interactions energy: -207.578 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.188 local terms energy: -100.465545 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 0.161 (S_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: 149 Temperature: 0.900000 Total energy: -377.127707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.127707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.253860 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -108.382 Base-Backbone interact. energy: -0.501 local terms energy: -135.955382 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -363.428766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.428766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.457155 (E_RNA) where: Base-Base interactions energy: -224.827 where: short stacking energy: -99.156 Base-Backbone interact. energy: -0.184 local terms energy: -138.445960 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -364.117956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.117956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.135102 (E_RNA) where: Base-Base interactions energy: -228.930 where: short stacking energy: -102.833 Base-Backbone interact. energy: -0.568 local terms energy: -134.636877 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -358.906500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.906500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.920827 (E_RNA) where: Base-Base interactions energy: -221.995 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.060 local terms energy: -136.865736 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -349.244422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.244422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.445923 (E_RNA) where: Base-Base interactions energy: -224.242 where: short stacking energy: -96.769 Base-Backbone interact. energy: -1.927 local terms energy: -123.276872 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -334.853032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.853032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.387493 (E_RNA) where: Base-Base interactions energy: -214.866 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.478 local terms energy: -120.043763 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -327.519502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.519502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.652971 (E_RNA) where: Base-Base interactions energy: -213.208 where: short stacking energy: -82.272 Base-Backbone interact. energy: -0.023 local terms energy: -114.422010 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -320.567267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.567267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.601110 (E_RNA) where: Base-Base interactions energy: -207.834 where: short stacking energy: -83.294 Base-Backbone interact. energy: -1.080 local terms energy: -111.687148 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -311.106389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.106389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.218283 (E_RNA) where: Base-Base interactions energy: -204.191 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.117 local terms energy: -106.911000 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -302.499781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.499781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.797279 (E_RNA) where: Base-Base interactions energy: -198.121 where: short stacking energy: -80.300 Base-Backbone interact. energy: 0.325 local terms energy: -105.001307 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -375.711283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.711283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.760851 (E_RNA) where: Base-Base interactions energy: -238.169 where: short stacking energy: -104.212 Base-Backbone interact. energy: -0.648 local terms energy: -136.943959 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -359.242512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.242512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.368722 (E_RNA) where: Base-Base interactions energy: -224.507 where: short stacking energy: -89.383 Base-Backbone interact. energy: -1.945 local terms energy: -132.916920 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -346.499378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.499378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.532452 (E_RNA) where: Base-Base interactions energy: -225.265 where: short stacking energy: -100.727 Base-Backbone interact. energy: 1.361 local terms energy: -122.628968 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -339.063193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.063193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.171937 (E_RNA) where: Base-Base interactions energy: -213.463 where: short stacking energy: -83.362 Base-Backbone interact. energy: -0.287 local terms energy: -125.421718 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -335.874246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.874246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.020111 (E_RNA) where: Base-Base interactions energy: -211.940 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.170 local terms energy: -123.910211 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -329.427987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.427987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.710917 (E_RNA) where: Base-Base interactions energy: -212.553 where: short stacking energy: -85.062 Base-Backbone interact. energy: -0.912 local terms energy: -116.246267 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -324.185049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.185049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.266170 (E_RNA) where: Base-Base interactions energy: -210.815 where: short stacking energy: -92.872 Base-Backbone interact. energy: -0.262 local terms energy: -113.188548 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -320.111240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.111240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.143385 (E_RNA) where: Base-Base interactions energy: -208.524 where: short stacking energy: -81.690 Base-Backbone interact. energy: 0.678 local terms energy: -112.297601 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -308.290684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.290684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.360359 (E_RNA) where: Base-Base interactions energy: -197.824 where: short stacking energy: -75.547 Base-Backbone interact. energy: -0.750 local terms energy: -109.785877 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -311.161067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.161067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.480211 (E_RNA) where: Base-Base interactions energy: -206.077 where: short stacking energy: -87.718 Base-Backbone interact. energy: 0.383 local terms energy: -105.786148 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -373.346943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.346943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.525944 (E_RNA) where: Base-Base interactions energy: -247.596 where: short stacking energy: -114.990 Base-Backbone interact. energy: -1.748 local terms energy: -124.181371 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -362.066712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.066712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.109601 (E_RNA) where: Base-Base interactions energy: -228.200 where: short stacking energy: -98.745 Base-Backbone interact. energy: -0.430 local terms energy: -133.479586 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -349.678449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.678449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.816664 (E_RNA) where: Base-Base interactions energy: -230.843 where: short stacking energy: -94.942 Base-Backbone interact. energy: 0.064 local terms energy: -119.037011 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -348.011569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.011569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.558951 (E_RNA) where: Base-Base interactions energy: -221.455 where: short stacking energy: -95.516 Base-Backbone interact. energy: -1.274 local terms energy: -125.830453 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -334.646204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.646204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.731090 (E_RNA) where: Base-Base interactions energy: -219.959 where: short stacking energy: -91.050 Base-Backbone interact. energy: -0.876 local terms energy: -113.896423 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -319.595230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.595230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.840667 (E_RNA) where: Base-Base interactions energy: -213.913 where: short stacking energy: -87.912 Base-Backbone interact. energy: -1.385 local terms energy: -104.542457 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.245 (S_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: 151 Temperature: 1.200000 Total energy: -320.637147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.637147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.817707 (E_RNA) where: Base-Base interactions energy: -195.464 where: short stacking energy: -66.496 Base-Backbone interact. energy: 0.465 local terms energy: -125.819034 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -318.280053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.280053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.359616 (E_RNA) where: Base-Base interactions energy: -211.649 where: short stacking energy: -86.749 Base-Backbone interact. energy: -0.359 local terms energy: -106.351474 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.080 (S_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: 151 Temperature: 1.300000 Total energy: -302.159414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.159414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.008248 (E_RNA) where: Base-Base interactions energy: -192.269 where: short stacking energy: -85.601 Base-Backbone interact. energy: -0.806 local terms energy: -109.933508 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -305.112222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.112222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.404672 (E_RNA) where: Base-Base interactions energy: -197.228 where: short stacking energy: -77.871 Base-Backbone interact. energy: -0.624 local terms energy: -107.553421 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -378.421212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.421212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.790745 (E_RNA) where: Base-Base interactions energy: -235.695 where: short stacking energy: -102.797 Base-Backbone interact. energy: -1.081 local terms energy: -142.014961 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -358.583405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.583405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.736940 (E_RNA) where: Base-Base interactions energy: -230.301 where: short stacking energy: -93.886 Base-Backbone interact. energy: -0.600 local terms energy: -127.835696 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -352.470872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.470872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.555451 (E_RNA) where: Base-Base interactions energy: -221.113 where: short stacking energy: -95.438 Base-Backbone interact. energy: -0.066 local terms energy: -131.376345 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -344.487752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.487752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.569779 (E_RNA) where: Base-Base interactions energy: -216.564 where: short stacking energy: -94.166 Base-Backbone interact. energy: -0.880 local terms energy: -127.126214 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -339.991188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.991188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.169371 (E_RNA) where: Base-Base interactions energy: -225.945 where: short stacking energy: -100.430 Base-Backbone interact. energy: -0.377 local terms energy: -113.846827 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -328.913569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.913569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.068376 (E_RNA) where: Base-Base interactions energy: -211.250 where: short stacking energy: -83.154 Base-Backbone interact. energy: 0.590 local terms energy: -118.408673 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.155 (S_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: -330.422524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.422524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.556514 (E_RNA) where: Base-Base interactions energy: -209.548 where: short stacking energy: -86.891 Base-Backbone interact. energy: -1.483 local terms energy: -119.525609 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.134 (S_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: -323.994254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.994254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.862561 (E_RNA) where: Base-Base interactions energy: -207.831 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.348 local terms energy: -116.683690 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -302.330864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.330864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.474788 (E_RNA) where: Base-Base interactions energy: -188.928 where: short stacking energy: -77.414 Base-Backbone interact. energy: 0.680 local terms energy: -114.226832 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.144 (S_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: 152 Temperature: 1.350000 Total energy: -298.469920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.469920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.532412 (E_RNA) where: Base-Base interactions energy: -203.040 where: short stacking energy: -84.490 Base-Backbone interact. energy: 0.382 local terms energy: -95.874500 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -378.073835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.073835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.221002 (E_RNA) where: Base-Base interactions energy: -245.894 where: short stacking energy: -104.183 Base-Backbone interact. energy: 0.645 local terms energy: -132.972084 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -371.798564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.798564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.985410 (E_RNA) where: Base-Base interactions energy: -238.211 where: short stacking energy: -108.053 Base-Backbone interact. energy: -0.007 local terms energy: -133.767853 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.187 (S_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: 153 Temperature: 1.000000 Total energy: -350.773354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.773354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.877962 (E_RNA) where: Base-Base interactions energy: -220.936 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.513 local terms energy: -129.429465 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.105 (S_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: 153 Temperature: 1.050000 Total energy: -348.819474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.819474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.070254 (E_RNA) where: Base-Base interactions energy: -205.514 where: short stacking energy: -84.949 Base-Backbone interact. energy: -0.010 local terms energy: -143.545925 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -338.099481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.099481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.249783 (E_RNA) where: Base-Base interactions energy: -215.539 where: short stacking energy: -87.044 Base-Backbone interact. energy: -0.270 local terms energy: -122.440871 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -333.378837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.378837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.984309 (E_RNA) where: Base-Base interactions energy: -213.539 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.073 local terms energy: -120.373099 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -322.706492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.706492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.099224 (E_RNA) where: Base-Base interactions energy: -208.405 where: short stacking energy: -76.766 Base-Backbone interact. energy: -0.346 local terms energy: -114.348829 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -316.330933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.330933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.426937 (E_RNA) where: Base-Base interactions energy: -211.600 where: short stacking energy: -87.254 Base-Backbone interact. energy: -0.278 local terms energy: -104.549214 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.096 (S_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: 153 Temperature: 1.300000 Total energy: -305.129808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.129808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.346937 (E_RNA) where: Base-Base interactions energy: -198.901 where: short stacking energy: -79.991 Base-Backbone interact. energy: -0.828 local terms energy: -105.618562 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.217 (S_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: 153 Temperature: 1.350000 Total energy: -314.568783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.568783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.690006 (E_RNA) where: Base-Base interactions energy: -205.092 where: short stacking energy: -86.732 Base-Backbone interact. energy: -0.830 local terms energy: -108.767265 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -377.743999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.743999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.745460 (E_RNA) where: Base-Base interactions energy: -243.607 where: short stacking energy: -107.067 Base-Backbone interact. energy: -0.148 local terms energy: -133.990693 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -366.302331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.302331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.416682 (E_RNA) where: Base-Base interactions energy: -235.682 where: short stacking energy: -105.096 Base-Backbone interact. energy: -1.948 local terms energy: -128.787339 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -358.810802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.810802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.842490 (E_RNA) where: Base-Base interactions energy: -224.188 where: short stacking energy: -98.793 Base-Backbone interact. energy: -1.350 local terms energy: -133.304344 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -335.422831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.422831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.491164 (E_RNA) where: Base-Base interactions energy: -212.512 where: short stacking energy: -90.447 Base-Backbone interact. energy: -0.561 local terms energy: -122.418487 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -347.379230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.379230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.527960 (E_RNA) where: Base-Base interactions energy: -216.846 where: short stacking energy: -91.462 Base-Backbone interact. energy: 0.826 local terms energy: -131.508240 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -343.172822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.172822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.216149 (E_RNA) where: Base-Base interactions energy: -226.838 where: short stacking energy: -96.517 Base-Backbone interact. energy: -1.277 local terms energy: -115.101871 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -321.556263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.556263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.818938 (E_RNA) where: Base-Base interactions energy: -205.582 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.090 local terms energy: -116.146780 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -320.615171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.615171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.079522 (E_RNA) where: Base-Base interactions energy: -206.396 where: short stacking energy: -83.895 Base-Backbone interact. energy: -0.765 local terms energy: -113.918068 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -315.439600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.439600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.288075 (E_RNA) where: Base-Base interactions energy: -199.274 where: short stacking energy: -77.312 Base-Backbone interact. energy: -0.294 local terms energy: -116.720980 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.848 (S_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: 154 Temperature: 1.350000 Total energy: -296.976329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.976329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.089927 (E_RNA) where: Base-Base interactions energy: -189.427 where: short stacking energy: -79.717 Base-Backbone interact. energy: -0.117 local terms energy: -107.545353 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -381.975088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.975088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.079576 (E_RNA) where: Base-Base interactions energy: -239.068 where: short stacking energy: -112.288 Base-Backbone interact. energy: -0.160 local terms energy: -142.851908 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -360.849383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.849383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.998166 (E_RNA) where: Base-Base interactions energy: -233.131 where: short stacking energy: -99.036 Base-Backbone interact. energy: -2.757 local terms energy: -125.110592 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -354.999667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.999667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.112173 (E_RNA) where: Base-Base interactions energy: -222.177 where: short stacking energy: -88.470 Base-Backbone interact. energy: 1.033 local terms energy: -133.968136 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -351.911965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.911965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.313995 (E_RNA) where: Base-Base interactions energy: -223.076 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.163 local terms energy: -129.074989 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -337.491269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.491269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.559931 (E_RNA) where: Base-Base interactions energy: -218.131 where: short stacking energy: -89.356 Base-Backbone interact. energy: -0.296 local terms energy: -119.132273 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -323.561107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.561107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.820057 (E_RNA) where: Base-Base interactions energy: -215.269 where: short stacking energy: -91.011 Base-Backbone interact. energy: -0.113 local terms energy: -108.438065 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -326.324486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.324486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.583441 (E_RNA) where: Base-Base interactions energy: -203.803 where: short stacking energy: -87.005 Base-Backbone interact. energy: -0.618 local terms energy: -122.161964 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.259 (S_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: 155 Temperature: 1.250000 Total energy: -320.285675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.285675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.471075 (E_RNA) where: Base-Base interactions energy: -211.251 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.682 local terms energy: -108.537694 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.185 (S_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: -311.390099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.390099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.783235 (E_RNA) where: Base-Base interactions energy: -197.040 where: short stacking energy: -82.187 Base-Backbone interact. energy: -1.429 local terms energy: -113.313787 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.393 (S_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: 155 Temperature: 1.350000 Total energy: -303.758656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.758656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.192596 (E_RNA) where: Base-Base interactions energy: -185.390 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.536 local terms energy: -118.266659 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -376.015983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.015983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.049633 (E_RNA) where: Base-Base interactions energy: -236.789 where: short stacking energy: -103.972 Base-Backbone interact. energy: -1.226 local terms energy: -138.034455 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -361.485828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.485828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.566291 (E_RNA) where: Base-Base interactions energy: -225.886 where: short stacking energy: -101.624 Base-Backbone interact. energy: -2.139 local terms energy: -133.541377 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.080 (S_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: 156 Temperature: 1.000000 Total energy: -350.280989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.280989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.356209 (E_RNA) where: Base-Base interactions energy: -218.345 where: short stacking energy: -93.105 Base-Backbone interact. energy: -0.777 local terms energy: -131.233991 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.075 (S_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: 156 Temperature: 1.050000 Total energy: -341.967456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.967456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.987152 (E_RNA) where: Base-Base interactions energy: -221.673 where: short stacking energy: -97.300 Base-Backbone interact. energy: -1.228 local terms energy: -119.086141 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -341.560846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.560846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.621780 (E_RNA) where: Base-Base interactions energy: -219.354 where: short stacking energy: -91.757 Base-Backbone interact. energy: -0.039 local terms energy: -122.228773 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -338.245412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.245412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.864435 (E_RNA) where: Base-Base interactions energy: -211.501 where: short stacking energy: -79.759 Base-Backbone interact. energy: -0.284 local terms energy: -127.079934 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -323.403934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.403934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.766672 (E_RNA) where: Base-Base interactions energy: -206.094 where: short stacking energy: -84.324 Base-Backbone interact. energy: -0.723 local terms energy: -116.949841 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -313.296957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.296957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.611252 (E_RNA) where: Base-Base interactions energy: -198.379 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.540 local terms energy: -114.692401 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -316.393603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.393603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.065394 (E_RNA) where: Base-Base interactions energy: -207.179 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.302 local terms energy: -109.583996 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.672 (S_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: -303.719227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.719227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.823514 (E_RNA) where: Base-Base interactions energy: -200.871 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.058 local terms energy: -102.894366 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -376.446074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.446074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.661868 (E_RNA) where: Base-Base interactions energy: -229.082 where: short stacking energy: -97.640 Base-Backbone interact. energy: -1.896 local terms energy: -145.683144 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -368.464900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.464900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.516842 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -103.108 Base-Backbone interact. energy: -0.636 local terms energy: -132.388635 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -350.803861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.803861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.882053 (E_RNA) where: Base-Base interactions energy: -218.544 where: short stacking energy: -88.529 Base-Backbone interact. energy: -0.008 local terms energy: -132.330672 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -343.775139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.775139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.138284 (E_RNA) where: Base-Base interactions energy: -217.064 where: short stacking energy: -94.590 Base-Backbone interact. energy: -0.269 local terms energy: -126.805634 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.363 (S_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: 157 Temperature: 1.100000 Total energy: -341.996103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.996103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.094173 (E_RNA) where: Base-Base interactions energy: -219.301 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.455 local terms energy: -122.338137 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.098 (S_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: 157 Temperature: 1.150000 Total energy: -338.231389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.231389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.528799 (E_RNA) where: Base-Base interactions energy: -212.142 where: short stacking energy: -86.399 Base-Backbone interact. energy: -1.463 local terms energy: -124.923891 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.297 (S_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: 157 Temperature: 1.200000 Total energy: -321.604014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.604014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.987059 (E_RNA) where: Base-Base interactions energy: -203.639 where: short stacking energy: -82.732 Base-Backbone interact. energy: -0.180 local terms energy: -118.168239 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.383 (S_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: 157 Temperature: 1.250000 Total energy: -310.530241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.530241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.627621 (E_RNA) where: Base-Base interactions energy: -196.024 where: short stacking energy: -76.393 Base-Backbone interact. energy: -0.311 local terms energy: -114.293037 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.097 (S_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: 157 Temperature: 1.300000 Total energy: -315.462157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.462157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.704032 (E_RNA) where: Base-Base interactions energy: -205.613 where: short stacking energy: -82.312 Base-Backbone interact. energy: -0.590 local terms energy: -109.501051 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -306.216833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.216833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.218292 (E_RNA) where: Base-Base interactions energy: -205.061 where: short stacking energy: -76.017 Base-Backbone interact. energy: -0.608 local terms energy: -100.548569 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -380.755189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.755189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.793890 (E_RNA) where: Base-Base interactions energy: -243.450 where: short stacking energy: -114.708 Base-Backbone interact. energy: -0.059 local terms energy: -137.285254 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -365.948577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.948577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.307698 (E_RNA) where: Base-Base interactions energy: -230.399 where: short stacking energy: -98.624 Base-Backbone interact. energy: -0.041 local terms energy: -135.867331 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.359 (S_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: 158 Temperature: 1.000000 Total energy: -362.993253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.993253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.250831 (E_RNA) where: Base-Base interactions energy: -226.363 where: short stacking energy: -103.421 Base-Backbone interact. energy: 0.480 local terms energy: -137.367603 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -360.582402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.582402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.715525 (E_RNA) where: Base-Base interactions energy: -230.724 where: short stacking energy: -90.703 Base-Backbone interact. energy: -0.255 local terms energy: -129.737058 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -336.038655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.038655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.388074 (E_RNA) where: Base-Base interactions energy: -216.144 where: short stacking energy: -87.328 Base-Backbone interact. energy: -0.052 local terms energy: -120.192508 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -328.034845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.034845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.162526 (E_RNA) where: Base-Base interactions energy: -205.679 where: short stacking energy: -79.238 Base-Backbone interact. energy: -0.143 local terms energy: -122.340216 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -325.413778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.413778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.577535 (E_RNA) where: Base-Base interactions energy: -215.602 where: short stacking energy: -95.756 Base-Backbone interact. energy: 0.807 local terms energy: -110.783322 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.164 (S_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: 158 Temperature: 1.250000 Total energy: -324.201273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.201273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.512537 (E_RNA) where: Base-Base interactions energy: -216.986 where: short stacking energy: -94.361 Base-Backbone interact. energy: -0.559 local terms energy: -106.967759 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.311 (S_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: -306.580574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.580574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.655989 (E_RNA) where: Base-Base interactions energy: -200.532 where: short stacking energy: -84.763 Base-Backbone interact. energy: -0.311 local terms energy: -105.812481 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -306.842546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.842546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.983088 (E_RNA) where: Base-Base interactions energy: -208.844 where: short stacking energy: -86.177 Base-Backbone interact. energy: -0.257 local terms energy: -97.881718 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -367.604624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.604624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.737070 (E_RNA) where: Base-Base interactions energy: -228.073 where: short stacking energy: -101.150 Base-Backbone interact. energy: -1.915 local terms energy: -137.748129 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -357.777281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.777281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.313901 (E_RNA) where: Base-Base interactions energy: -229.945 where: short stacking energy: -92.331 Base-Backbone interact. energy: -0.246 local terms energy: -128.122342 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -364.653721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.653721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.863009 (E_RNA) where: Base-Base interactions energy: -231.715 where: short stacking energy: -95.943 Base-Backbone interact. energy: -0.185 local terms energy: -132.962745 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -365.208669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.208669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.031599 (E_RNA) where: Base-Base interactions energy: -241.507 where: short stacking energy: -100.823 Base-Backbone interact. energy: -1.416 local terms energy: -123.108734 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -341.955308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.955308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.234837 (E_RNA) where: Base-Base interactions energy: -216.423 where: short stacking energy: -81.026 Base-Backbone interact. energy: -0.537 local terms energy: -125.275027 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.280 (S_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: 159 Temperature: 1.150000 Total energy: -324.997151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.997151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.053616 (E_RNA) where: Base-Base interactions energy: -210.412 where: short stacking energy: -79.207 Base-Backbone interact. energy: -0.097 local terms energy: -114.544054 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -320.028809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.028809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.359564 (E_RNA) where: Base-Base interactions energy: -207.042 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.008 local terms energy: -113.308883 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.331 (S_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: 159 Temperature: 1.250000 Total energy: -308.273788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.273788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.601893 (E_RNA) where: Base-Base interactions energy: -188.543 where: short stacking energy: -74.031 Base-Backbone interact. energy: -0.456 local terms energy: -119.602942 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -309.090404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.090404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.202741 (E_RNA) where: Base-Base interactions energy: -209.408 where: short stacking energy: -84.327 Base-Backbone interact. energy: -0.639 local terms energy: -99.156256 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -307.042332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.042332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.217010 (E_RNA) where: Base-Base interactions energy: -199.086 where: short stacking energy: -80.265 Base-Backbone interact. energy: -1.083 local terms energy: -107.048363 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -374.450502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.450502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.598159 (E_RNA) where: Base-Base interactions energy: -237.214 where: short stacking energy: -107.871 Base-Backbone interact. energy: -1.343 local terms energy: -136.040678 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -370.209121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.209121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.548981 (E_RNA) where: Base-Base interactions energy: -234.848 where: short stacking energy: -99.945 Base-Backbone interact. energy: -0.690 local terms energy: -135.011102 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -366.540071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.540071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.763209 (E_RNA) where: Base-Base interactions energy: -238.835 where: short stacking energy: -109.172 Base-Backbone interact. energy: -2.110 local terms energy: -125.817896 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -350.907132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.907132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.279608 (E_RNA) where: Base-Base interactions energy: -219.414 where: short stacking energy: -98.508 Base-Backbone interact. energy: -0.281 local terms energy: -131.583778 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.372 (S_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: -340.327143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.327143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.451834 (E_RNA) where: Base-Base interactions energy: -220.098 where: short stacking energy: -92.281 Base-Backbone interact. energy: -0.060 local terms energy: -120.293887 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.125 (S_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: 160 Temperature: 1.150000 Total energy: -336.839963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.839963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.132482 (E_RNA) where: Base-Base interactions energy: -209.747 where: short stacking energy: -90.930 Base-Backbone interact. energy: -1.234 local terms energy: -126.151156 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -324.153879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.153879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.363808 (E_RNA) where: Base-Base interactions energy: -214.891 where: short stacking energy: -84.093 Base-Backbone interact. energy: 1.841 local terms energy: -111.313531 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.210 (S_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: 160 Temperature: 1.250000 Total energy: -328.829905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.829905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.888172 (E_RNA) where: Base-Base interactions energy: -217.861 where: short stacking energy: -87.263 Base-Backbone interact. energy: -0.773 local terms energy: -110.254313 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.058 (S_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: 160 Temperature: 1.300000 Total energy: -297.503925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.503925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.711783 (E_RNA) where: Base-Base interactions energy: -199.914 where: short stacking energy: -77.410 Base-Backbone interact. energy: 1.085 local terms energy: -98.882730 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -291.895656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.895656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.138625 (E_RNA) where: Base-Base interactions energy: -188.326 where: short stacking energy: -76.785 Base-Backbone interact. energy: 1.101 local terms energy: -104.913995 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -364.684393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.684393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.719999 (E_RNA) where: Base-Base interactions energy: -236.331 where: short stacking energy: -102.815 Base-Backbone interact. energy: -0.598 local terms energy: -127.791031 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -366.240794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.240794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.352465 (E_RNA) where: Base-Base interactions energy: -235.343 where: short stacking energy: -97.961 Base-Backbone interact. energy: -1.660 local terms energy: -129.349757 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -365.092452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.092452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.293743 (E_RNA) where: Base-Base interactions energy: -242.025 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.115 local terms energy: -123.154020 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.201 (S_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: -343.872523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.872523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.293558 (E_RNA) where: Base-Base interactions energy: -226.503 where: short stacking energy: -104.080 Base-Backbone interact. energy: -0.280 local terms energy: -117.510845 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -343.257579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.257579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.701580 (E_RNA) where: Base-Base interactions energy: -226.681 where: short stacking energy: -99.675 Base-Backbone interact. energy: -0.660 local terms energy: -116.360781 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -330.619728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.619728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.822950 (E_RNA) where: Base-Base interactions energy: -207.503 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.764 local terms energy: -122.556221 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.203 (S_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: 161 Temperature: 1.200000 Total energy: -322.164880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.164880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.602651 (E_RNA) where: Base-Base interactions energy: -205.235 where: short stacking energy: -84.322 Base-Backbone interact. energy: -0.344 local terms energy: -117.023877 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -321.521829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.521829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.032588 (E_RNA) where: Base-Base interactions energy: -206.022 where: short stacking energy: -89.824 Base-Backbone interact. energy: -1.083 local terms energy: -114.927223 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -323.878789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.878789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.087714 (E_RNA) where: Base-Base interactions energy: -214.726 where: short stacking energy: -87.036 Base-Backbone interact. energy: -0.423 local terms energy: -108.938545 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -309.823574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.823574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.158966 (E_RNA) where: Base-Base interactions energy: -213.130 where: short stacking energy: -90.193 Base-Backbone interact. energy: -0.624 local terms energy: -96.404910 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -384.718105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.718105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.800251 (E_RNA) where: Base-Base interactions energy: -247.616 where: short stacking energy: -102.738 Base-Backbone interact. energy: -0.543 local terms energy: -136.641018 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.082 (S_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: 162 Temperature: 0.950000 Total energy: -361.689856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.689856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.003827 (E_RNA) where: Base-Base interactions energy: -224.609 where: short stacking energy: -96.676 Base-Backbone interact. energy: -0.645 local terms energy: -136.750183 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -358.852559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.852559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.031334 (E_RNA) where: Base-Base interactions energy: -231.518 where: short stacking energy: -101.372 Base-Backbone interact. energy: -0.587 local terms energy: -126.926355 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.179 (S_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: 162 Temperature: 1.050000 Total energy: -348.484527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.484527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.782681 (E_RNA) where: Base-Base interactions energy: -223.945 where: short stacking energy: -105.940 Base-Backbone interact. energy: -0.007 local terms energy: -124.830524 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -336.502745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.502745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.809711 (E_RNA) where: Base-Base interactions energy: -221.652 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.193 local terms energy: -114.964914 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.307 (S_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: 162 Temperature: 1.150000 Total energy: -328.955874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.955874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.255317 (E_RNA) where: Base-Base interactions energy: -214.590 where: short stacking energy: -91.965 Base-Backbone interact. energy: 0.079 local terms energy: -114.744924 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.299 (S_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: 162 Temperature: 1.200000 Total energy: -321.953528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.953528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.209380 (E_RNA) where: Base-Base interactions energy: -206.843 where: short stacking energy: -84.646 Base-Backbone interact. energy: -1.327 local terms energy: -114.039392 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -323.242003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.242003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.431808 (E_RNA) where: Base-Base interactions energy: -216.568 where: short stacking energy: -92.074 Base-Backbone interact. energy: -0.148 local terms energy: -106.715726 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.190 (S_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: 162 Temperature: 1.300000 Total energy: -305.897980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.897980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.184279 (E_RNA) where: Base-Base interactions energy: -194.899 where: short stacking energy: -76.079 Base-Backbone interact. energy: -0.085 local terms energy: -111.200553 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -304.301059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.301059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.653056 (E_RNA) where: Base-Base interactions energy: -210.789 where: short stacking energy: -83.927 Base-Backbone interact. energy: -0.484 local terms energy: -93.380570 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -370.759309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.759309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.988044 (E_RNA) where: Base-Base interactions energy: -226.814 where: short stacking energy: -97.421 Base-Backbone interact. energy: -0.120 local terms energy: -144.054250 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -360.422218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.422218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.497404 (E_RNA) where: Base-Base interactions energy: -236.093 where: short stacking energy: -99.465 Base-Backbone interact. energy: 0.389 local terms energy: -124.793241 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -350.934595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.934595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.073255 (E_RNA) where: Base-Base interactions energy: -230.698 where: short stacking energy: -101.693 Base-Backbone interact. energy: -0.048 local terms energy: -120.326554 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -342.601139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.601139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.629231 (E_RNA) where: Base-Base interactions energy: -215.267 where: short stacking energy: -91.223 Base-Backbone interact. energy: -1.145 local terms energy: -126.217386 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -338.166379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.166379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.282863 (E_RNA) where: Base-Base interactions energy: -210.222 where: short stacking energy: -90.468 Base-Backbone interact. energy: -0.957 local terms energy: -127.104111 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.116 (S_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: 163 Temperature: 1.150000 Total energy: -339.001406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.001406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.334419 (E_RNA) where: Base-Base interactions energy: -213.676 where: short stacking energy: -86.656 Base-Backbone interact. energy: -0.039 local terms energy: -125.619473 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -327.144184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.144184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.538159 (E_RNA) where: Base-Base interactions energy: -207.489 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.286 local terms energy: -119.762358 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.394 (S_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: 163 Temperature: 1.250000 Total energy: -318.405690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.405690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.752687 (E_RNA) where: Base-Base interactions energy: -201.265 where: short stacking energy: -83.743 Base-Backbone interact. energy: -0.309 local terms energy: -117.178987 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -314.321864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.321864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.811421 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -82.455 Base-Backbone interact. energy: -0.158 local terms energy: -112.442172 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -305.295590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.295590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.736968 (E_RNA) where: Base-Base interactions energy: -201.075 where: short stacking energy: -85.954 Base-Backbone interact. energy: -1.276 local terms energy: -103.385674 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -386.686208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.686208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.877763 (E_RNA) where: Base-Base interactions energy: -243.850 where: short stacking energy: -108.019 Base-Backbone interact. energy: -2.490 local terms energy: -140.537874 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -359.102681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.102681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.354377 (E_RNA) where: Base-Base interactions energy: -225.649 where: short stacking energy: -93.276 Base-Backbone interact. energy: -0.238 local terms energy: -133.467150 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.252 (S_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: 164 Temperature: 1.000000 Total energy: -362.558890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.558890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.721140 (E_RNA) where: Base-Base interactions energy: -229.685 where: short stacking energy: -103.977 Base-Backbone interact. energy: -2.798 local terms energy: -130.238178 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -360.356981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.356981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.509607 (E_RNA) where: Base-Base interactions energy: -222.970 where: short stacking energy: -90.962 Base-Backbone interact. energy: -0.173 local terms energy: -137.366822 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -332.787025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.787025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.804909 (E_RNA) where: Base-Base interactions energy: -204.244 where: short stacking energy: -82.928 Base-Backbone interact. energy: 1.273 local terms energy: -129.834307 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 0.018 (S_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: 164 Temperature: 1.150000 Total energy: -326.690543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.690543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.847385 (E_RNA) where: Base-Base interactions energy: -209.130 where: short stacking energy: -81.351 Base-Backbone interact. energy: 3.745 local terms energy: -121.461602 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.157 (S_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: 164 Temperature: 1.200000 Total energy: -327.549546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.549546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.735238 (E_RNA) where: Base-Base interactions energy: -217.049 where: short stacking energy: -92.665 Base-Backbone interact. energy: -2.122 local terms energy: -108.564486 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -325.369685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.369685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.601292 (E_RNA) where: Base-Base interactions energy: -209.128 where: short stacking energy: -86.515 Base-Backbone interact. energy: -0.117 local terms energy: -116.355581 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -308.730908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.730908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.240297 (E_RNA) where: Base-Base interactions energy: -205.512 where: short stacking energy: -84.710 Base-Backbone interact. energy: 0.547 local terms energy: -104.275599 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -303.017253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.017253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.055614 (E_RNA) where: Base-Base interactions energy: -202.027 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.138 local terms energy: -100.890710 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.038 (S_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: 165 Temperature: 0.900000 Total energy: -368.807338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.807338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.843327 (E_RNA) where: Base-Base interactions energy: -238.708 where: short stacking energy: -94.744 Base-Backbone interact. energy: -1.590 local terms energy: -128.545214 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -375.446648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.446648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.216726 (E_RNA) where: Base-Base interactions energy: -243.198 where: short stacking energy: -106.994 Base-Backbone interact. energy: -1.182 local terms energy: -131.836328 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -362.302895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.302895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.361200 (E_RNA) where: Base-Base interactions energy: -226.528 where: short stacking energy: -102.624 Base-Backbone interact. energy: -1.323 local terms energy: -134.510220 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -342.260241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.260241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.266450 (E_RNA) where: Base-Base interactions energy: -220.881 where: short stacking energy: -99.349 Base-Backbone interact. energy: -1.302 local terms energy: -120.084219 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.006 (S_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: 165 Temperature: 1.100000 Total energy: -344.339716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.339716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.388026 (E_RNA) where: Base-Base interactions energy: -224.389 where: short stacking energy: -94.616 Base-Backbone interact. energy: -0.488 local terms energy: -119.511523 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -337.821740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.821740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.845368 (E_RNA) where: Base-Base interactions energy: -217.113 where: short stacking energy: -96.095 Base-Backbone interact. energy: -0.266 local terms energy: -120.465983 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -329.810809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.810809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.898722 (E_RNA) where: Base-Base interactions energy: -208.796 where: short stacking energy: -84.010 Base-Backbone interact. energy: 1.101 local terms energy: -122.203263 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -317.782584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.782584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.893941 (E_RNA) where: Base-Base interactions energy: -202.077 where: short stacking energy: -86.809 Base-Backbone interact. energy: 0.727 local terms energy: -116.543967 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -306.314274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.314274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.757506 (E_RNA) where: Base-Base interactions energy: -203.648 where: short stacking energy: -84.727 Base-Backbone interact. energy: -0.183 local terms energy: -102.925991 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -302.067831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.067831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.351597 (E_RNA) where: Base-Base interactions energy: -199.164 where: short stacking energy: -82.228 Base-Backbone interact. energy: -0.540 local terms energy: -102.647544 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -397.387400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.387400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.395214 (E_RNA) where: Base-Base interactions energy: -246.330 where: short stacking energy: -104.941 Base-Backbone interact. energy: -0.474 local terms energy: -150.591082 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -356.822912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.822912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.923254 (E_RNA) where: Base-Base interactions energy: -241.469 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.968 local terms energy: -114.485827 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -368.208467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.208467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.377375 (E_RNA) where: Base-Base interactions energy: -234.897 where: short stacking energy: -100.749 Base-Backbone interact. energy: -2.357 local terms energy: -131.124098 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.169 (S_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: 166 Temperature: 1.050000 Total energy: -345.986689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.986689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.745452 (E_RNA) where: Base-Base interactions energy: -219.839 where: short stacking energy: -114.156 Base-Backbone interact. energy: -1.191 local terms energy: -125.715382 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -337.371886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.371886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.641221 (E_RNA) where: Base-Base interactions energy: -216.291 where: short stacking energy: -94.167 Base-Backbone interact. energy: -0.013 local terms energy: -121.336811 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -329.026751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.026751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.335282 (E_RNA) where: Base-Base interactions energy: -210.469 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.502 local terms energy: -118.364132 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -332.004049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.004049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.041148 (E_RNA) where: Base-Base interactions energy: -209.662 where: short stacking energy: -83.092 Base-Backbone interact. energy: -1.899 local terms energy: -120.480144 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -324.837143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.837143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.945915 (E_RNA) where: Base-Base interactions energy: -214.945 where: short stacking energy: -85.952 Base-Backbone interact. energy: -0.891 local terms energy: -109.109251 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -312.777114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.777114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.919338 (E_RNA) where: Base-Base interactions energy: -207.450 where: short stacking energy: -87.468 Base-Backbone interact. energy: -0.171 local terms energy: -105.298299 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -292.959017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.959017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.892028 (E_RNA) where: Base-Base interactions energy: -189.952 where: short stacking energy: -76.650 Base-Backbone interact. energy: 0.257 local terms energy: -106.196751 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -374.411548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.411548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.644549 (E_RNA) where: Base-Base interactions energy: -242.542 where: short stacking energy: -99.542 Base-Backbone interact. energy: -2.980 local terms energy: -129.122714 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -360.421846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.421846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.488569 (E_RNA) where: Base-Base interactions energy: -235.024 where: short stacking energy: -106.423 Base-Backbone interact. energy: -0.848 local terms energy: -124.616688 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -349.986498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.986498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.119683 (E_RNA) where: Base-Base interactions energy: -227.022 where: short stacking energy: -99.137 Base-Backbone interact. energy: -2.313 local terms energy: -120.784732 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -346.408914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.408914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.476397 (E_RNA) where: Base-Base interactions energy: -227.271 where: short stacking energy: -94.251 Base-Backbone interact. energy: -0.810 local terms energy: -118.396151 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.067 (S_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: 167 Temperature: 1.100000 Total energy: -341.316703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.316703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.598400 (E_RNA) where: Base-Base interactions energy: -210.850 where: short stacking energy: -90.505 Base-Backbone interact. energy: -0.410 local terms energy: -130.338390 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -333.403873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.403873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.634003 (E_RNA) where: Base-Base interactions energy: -216.483 where: short stacking energy: -92.885 Base-Backbone interact. energy: -0.268 local terms energy: -116.882698 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -327.416300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.416300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.603074 (E_RNA) where: Base-Base interactions energy: -207.196 where: short stacking energy: -84.473 Base-Backbone interact. energy: -0.259 local terms energy: -120.148444 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.187 (S_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: 167 Temperature: 1.250000 Total energy: -324.153145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.153145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.307380 (E_RNA) where: Base-Base interactions energy: -209.571 where: short stacking energy: -86.908 Base-Backbone interact. energy: -0.906 local terms energy: -113.830465 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -306.343610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.343610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.743883 (E_RNA) where: Base-Base interactions energy: -200.599 where: short stacking energy: -78.780 Base-Backbone interact. energy: 0.517 local terms energy: -106.662546 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.400 (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: 167 Temperature: 1.350000 Total energy: -296.748164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.748164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.770821 (E_RNA) where: Base-Base interactions energy: -192.059 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.092 local terms energy: -104.620679 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -365.961959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.961959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.032986 (E_RNA) where: Base-Base interactions energy: -233.257 where: short stacking energy: -102.527 Base-Backbone interact. energy: -1.168 local terms energy: -131.607735 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -361.903775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.903775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.150682 (E_RNA) where: Base-Base interactions energy: -225.942 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.750 local terms energy: -135.457845 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -349.532650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.532650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.711652 (E_RNA) where: Base-Base interactions energy: -230.175 where: short stacking energy: -102.475 Base-Backbone interact. energy: 0.126 local terms energy: -119.663200 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -352.077817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.077817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.473683 (E_RNA) where: Base-Base interactions energy: -217.108 where: short stacking energy: -97.821 Base-Backbone interact. energy: -0.156 local terms energy: -135.210379 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -340.531708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.531708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.603786 (E_RNA) where: Base-Base interactions energy: -214.293 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.048 local terms energy: -126.262756 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 0.072 (S_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: 168 Temperature: 1.150000 Total energy: -333.933697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.933697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.380672 (E_RNA) where: Base-Base interactions energy: -207.649 where: short stacking energy: -86.700 Base-Backbone interact. energy: 1.105 local terms energy: -127.837263 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.447 (S_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: 168 Temperature: 1.200000 Total energy: -323.149939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.149939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.374395 (E_RNA) where: Base-Base interactions energy: -215.483 where: short stacking energy: -92.632 Base-Backbone interact. energy: -0.697 local terms energy: -107.194456 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.224 (S_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: 168 Temperature: 1.250000 Total energy: -317.063633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.063633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.318356 (E_RNA) where: Base-Base interactions energy: -211.393 where: short stacking energy: -82.800 Base-Backbone interact. energy: -0.875 local terms energy: -105.050332 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -313.646915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.646915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.827941 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.327 local terms energy: -113.194105 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.181 (S_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: 168 Temperature: 1.350000 Total energy: -300.403493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.403493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.018425 (E_RNA) where: Base-Base interactions energy: -207.449 where: short stacking energy: -86.074 Base-Backbone interact. energy: -0.185 local terms energy: -93.384713 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -367.456766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.456766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.511088 (E_RNA) where: Base-Base interactions energy: -232.676 where: short stacking energy: -101.825 Base-Backbone interact. energy: 0.340 local terms energy: -135.174602 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -365.827092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.827092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.010310 (E_RNA) where: Base-Base interactions energy: -231.320 where: short stacking energy: -108.221 Base-Backbone interact. energy: -0.187 local terms energy: -134.503826 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -371.164312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.164312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.189530 (E_RNA) where: Base-Base interactions energy: -236.514 where: short stacking energy: -103.967 Base-Backbone interact. energy: -0.015 local terms energy: -134.660289 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -357.167840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.167840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.301035 (E_RNA) where: Base-Base interactions energy: -217.326 where: short stacking energy: -96.087 Base-Backbone interact. energy: -1.738 local terms energy: -138.236951 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -343.280872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.280872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.621808 (E_RNA) where: Base-Base interactions energy: -228.097 where: short stacking energy: -99.703 Base-Backbone interact. energy: -0.036 local terms energy: -115.488982 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -330.585664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.585664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.947491 (E_RNA) where: Base-Base interactions energy: -220.746 where: short stacking energy: -94.583 Base-Backbone interact. energy: -0.197 local terms energy: -110.004771 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.362 (S_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: 169 Temperature: 1.200000 Total energy: -324.696147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.696147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.967846 (E_RNA) where: Base-Base interactions energy: -206.138 where: short stacking energy: -84.991 Base-Backbone interact. energy: -0.483 local terms energy: -118.346548 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -318.043006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.043006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.419223 (E_RNA) where: Base-Base interactions energy: -202.495 where: short stacking energy: -82.824 Base-Backbone interact. energy: 0.150 local terms energy: -116.074714 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -317.223833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.223833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.416314 (E_RNA) where: Base-Base interactions energy: -198.489 where: short stacking energy: -78.142 Base-Backbone interact. energy: -1.187 local terms energy: -117.740913 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -307.566356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.566356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.882248 (E_RNA) where: Base-Base interactions energy: -203.146 where: short stacking energy: -78.478 Base-Backbone interact. energy: -0.393 local terms energy: -104.343628 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. 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: -375.720730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.720730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.052765 (E_RNA) where: Base-Base interactions energy: -239.383 where: short stacking energy: -108.496 Base-Backbone interact. energy: -0.756 local terms energy: -135.914728 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -368.249321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.249321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.380929 (E_RNA) where: Base-Base interactions energy: -233.938 where: short stacking energy: -100.817 Base-Backbone interact. energy: -0.821 local terms energy: -133.622369 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -349.771244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.771244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.879153 (E_RNA) where: Base-Base interactions energy: -220.493 where: short stacking energy: -91.528 Base-Backbone interact. energy: 1.705 local terms energy: -131.091570 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.108 (S_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: 170 Temperature: 1.050000 Total energy: -344.436043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.436043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.502276 (E_RNA) where: Base-Base interactions energy: -225.347 where: short stacking energy: -95.893 Base-Backbone interact. energy: 0.564 local terms energy: -119.718956 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -334.298280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.298280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.898057 (E_RNA) where: Base-Base interactions energy: -209.325 where: short stacking energy: -87.048 Base-Backbone interact. energy: -0.453 local terms energy: -125.120049 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.600 (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: -328.387003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.387003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.958481 (E_RNA) where: Base-Base interactions energy: -214.906 where: short stacking energy: -93.339 Base-Backbone interact. energy: -0.338 local terms energy: -113.714495 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -320.998669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.998669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.336696 (E_RNA) where: Base-Base interactions energy: -200.589 where: short stacking energy: -79.708 Base-Backbone interact. energy: -0.357 local terms energy: -120.391268 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -316.308852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.308852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.314835 (E_RNA) where: Base-Base interactions energy: -218.572 where: short stacking energy: -92.520 Base-Backbone interact. energy: -0.486 local terms energy: -97.256569 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -317.153421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.153421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.613261 (E_RNA) where: Base-Base interactions energy: -209.919 where: short stacking energy: -77.651 Base-Backbone interact. energy: -0.136 local terms energy: -107.557606 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -308.652447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.652447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.942418 (E_RNA) where: Base-Base interactions energy: -195.942 where: short stacking energy: -78.818 Base-Backbone interact. energy: -1.078 local terms energy: -111.923265 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -369.182829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.182829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.216965 (E_RNA) where: Base-Base interactions energy: -233.760 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.025 local terms energy: -135.432176 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -363.607671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.607671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.692182 (E_RNA) where: Base-Base interactions energy: -234.872 where: short stacking energy: -102.410 Base-Backbone interact. energy: -0.321 local terms energy: -128.499080 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -347.239507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.239507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.441369 (E_RNA) where: Base-Base interactions energy: -220.873 where: short stacking energy: -90.782 Base-Backbone interact. energy: -0.308 local terms energy: -126.260306 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -341.773232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.773232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.388174 (E_RNA) where: Base-Base interactions energy: -217.833 where: short stacking energy: -90.940 Base-Backbone interact. energy: -1.051 local terms energy: -123.504048 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.615 (S_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: -344.159351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.159351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.236857 (E_RNA) where: Base-Base interactions energy: -215.845 where: short stacking energy: -99.788 Base-Backbone interact. energy: -0.002 local terms energy: -128.389266 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -330.950971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.950971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.076842 (E_RNA) where: Base-Base interactions energy: -215.343 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.199 local terms energy: -115.534943 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -323.072420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.072420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.249010 (E_RNA) where: Base-Base interactions energy: -210.963 where: short stacking energy: -86.428 Base-Backbone interact. energy: -0.164 local terms energy: -112.122064 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -308.581350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.581350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.869689 (E_RNA) where: Base-Base interactions energy: -201.513 where: short stacking energy: -81.332 Base-Backbone interact. energy: 0.274 local terms energy: -107.629986 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.288 (S_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: 171 Temperature: 1.300000 Total energy: -323.135292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.135292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.160607 (E_RNA) where: Base-Base interactions energy: -210.121 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.193 local terms energy: -112.845884 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -305.781042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.781042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.887139 (E_RNA) where: Base-Base interactions energy: -207.429 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.700 local terms energy: -97.757752 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -367.534773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.534773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.922433 (E_RNA) where: Base-Base interactions energy: -239.233 where: short stacking energy: -104.234 Base-Backbone interact. energy: -2.196 local terms energy: -126.493929 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.388 (S_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: -365.901050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.901050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.127948 (E_RNA) where: Base-Base interactions energy: -240.515 where: short stacking energy: -102.422 Base-Backbone interact. energy: -0.224 local terms energy: -125.388702 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -350.110276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.110276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.238966 (E_RNA) where: Base-Base interactions energy: -223.971 where: short stacking energy: -99.080 Base-Backbone interact. energy: -0.296 local terms energy: -125.972557 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.129 (S_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: 172 Temperature: 1.050000 Total energy: -343.891482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.891482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.140920 (E_RNA) where: Base-Base interactions energy: -216.283 where: short stacking energy: -85.202 Base-Backbone interact. energy: -0.604 local terms energy: -127.253188 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -349.047806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.047806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.385333 (E_RNA) where: Base-Base interactions energy: -225.097 where: short stacking energy: -96.071 Base-Backbone interact. energy: -0.615 local terms energy: -123.673149 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -347.189866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.189866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.440190 (E_RNA) where: Base-Base interactions energy: -221.315 where: short stacking energy: -99.321 Base-Backbone interact. energy: -1.149 local terms energy: -124.976082 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -330.863906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.863906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.015744 (E_RNA) where: Base-Base interactions energy: -211.625 where: short stacking energy: -90.144 Base-Backbone interact. energy: -0.604 local terms energy: -118.786534 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -317.604167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.604167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.519968 (E_RNA) where: Base-Base interactions energy: -197.062 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.196 local terms energy: -121.261586 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -323.198448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.198448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.390456 (E_RNA) where: Base-Base interactions energy: -208.618 where: short stacking energy: -88.869 Base-Backbone interact. energy: -0.070 local terms energy: -114.703318 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -310.451618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.451618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.161688 (E_RNA) where: Base-Base interactions energy: -197.347 where: short stacking energy: -82.346 Base-Backbone interact. energy: -1.439 local terms energy: -112.375579 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -375.653577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.653577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.014726 (E_RNA) where: Base-Base interactions energy: -242.298 where: short stacking energy: -106.763 Base-Backbone interact. energy: -0.743 local terms energy: -132.973212 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -364.446588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.446588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.494183 (E_RNA) where: Base-Base interactions energy: -233.943 where: short stacking energy: -104.527 Base-Backbone interact. energy: -0.514 local terms energy: -130.037482 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -355.157329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.157329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.362041 (E_RNA) where: Base-Base interactions energy: -229.869 where: short stacking energy: -95.810 Base-Backbone interact. energy: -0.423 local terms energy: -125.069855 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.205 (S_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: 173 Temperature: 1.050000 Total energy: -346.973800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.973800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.176879 (E_RNA) where: Base-Base interactions energy: -221.279 where: short stacking energy: -91.368 Base-Backbone interact. energy: -0.240 local terms energy: -125.657180 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -332.805950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.805950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.005234 (E_RNA) where: Base-Base interactions energy: -222.007 where: short stacking energy: -94.572 Base-Backbone interact. energy: -0.195 local terms energy: -110.804196 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -339.936579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.936579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.981793 (E_RNA) where: Base-Base interactions energy: -219.821 where: short stacking energy: -94.178 Base-Backbone interact. energy: -0.120 local terms energy: -120.040501 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.045 (S_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: 173 Temperature: 1.200000 Total energy: -339.195167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.195167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.614906 (E_RNA) where: Base-Base interactions energy: -219.596 where: short stacking energy: -92.979 Base-Backbone interact. energy: -1.675 local terms energy: -118.343596 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.420 (S_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: 173 Temperature: 1.250000 Total energy: -322.661320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.661320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.435961 (E_RNA) where: Base-Base interactions energy: -212.152 where: short stacking energy: -92.393 Base-Backbone interact. energy: -0.174 local terms energy: -111.110160 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -313.533655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.533655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.903086 (E_RNA) where: Base-Base interactions energy: -191.232 where: short stacking energy: -79.006 Base-Backbone interact. energy: -1.534 local terms energy: -121.137842 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -307.553324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.553324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.753393 (E_RNA) where: Base-Base interactions energy: -202.160 where: short stacking energy: -86.181 Base-Backbone interact. energy: 0.295 local terms energy: -105.888540 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 0.200 (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: 174 Temperature: 0.900000 Total energy: -373.417694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.417694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.555558 (E_RNA) where: Base-Base interactions energy: -226.879 where: short stacking energy: -99.239 Base-Backbone interact. energy: -2.153 local terms energy: -144.523190 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -362.786989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.786989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.938462 (E_RNA) where: Base-Base interactions energy: -217.583 where: short stacking energy: -97.103 Base-Backbone interact. energy: -0.007 local terms energy: -145.349242 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -355.305530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.305530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.693668 (E_RNA) where: Base-Base interactions energy: -227.164 where: short stacking energy: -93.044 Base-Backbone interact. energy: -0.512 local terms energy: -128.017686 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -360.120795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.120795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.154000 (E_RNA) where: Base-Base interactions energy: -225.983 where: short stacking energy: -100.240 Base-Backbone interact. energy: -0.851 local terms energy: -133.319728 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -345.999518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.999518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.015575 (E_RNA) where: Base-Base interactions energy: -217.899 where: short stacking energy: -94.806 Base-Backbone interact. energy: 0.583 local terms energy: -128.699287 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: -333.619049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.619049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.657266 (E_RNA) where: Base-Base interactions energy: -230.164 where: short stacking energy: -89.001 Base-Backbone interact. energy: 1.610 local terms energy: -105.103063 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -317.077498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.077498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.424557 (E_RNA) where: Base-Base interactions energy: -198.093 where: short stacking energy: -85.235 Base-Backbone interact. energy: -0.769 local terms energy: -118.561690 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.347 (S_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: 174 Temperature: 1.250000 Total energy: -313.182156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.182156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.381123 (E_RNA) where: Base-Base interactions energy: -211.531 where: short stacking energy: -84.013 Base-Backbone interact. energy: 1.830 local terms energy: -103.680302 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -308.732088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.732088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.853955 (E_RNA) where: Base-Base interactions energy: -208.884 where: short stacking energy: -90.054 Base-Backbone interact. energy: 0.302 local terms energy: -100.272130 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.122 (S_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: 174 Temperature: 1.350000 Total energy: -295.899956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.899956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.175321 (E_RNA) where: Base-Base interactions energy: -190.873 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.163 local terms energy: -105.139238 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.275 (S_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: 175 Temperature: 0.900000 Total energy: -366.131502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.131502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.311856 (E_RNA) where: Base-Base interactions energy: -234.284 where: short stacking energy: -107.006 Base-Backbone interact. energy: -1.110 local terms energy: -130.918440 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.180 (S_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: 175 Temperature: 0.950000 Total energy: -363.901433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.901433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.113266 (E_RNA) where: Base-Base interactions energy: -233.666 where: short stacking energy: -104.687 Base-Backbone interact. energy: -0.020 local terms energy: -130.427542 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -360.818938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.818938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.943706 (E_RNA) where: Base-Base interactions energy: -236.201 where: short stacking energy: -99.504 Base-Backbone interact. energy: -0.525 local terms energy: -124.217724 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 0.125 (S_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: 175 Temperature: 1.050000 Total energy: -345.746437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.746437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.906909 (E_RNA) where: Base-Base interactions energy: -225.775 where: short stacking energy: -95.053 Base-Backbone interact. energy: -0.339 local terms energy: -119.792598 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.160 (S_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: 175 Temperature: 1.100000 Total energy: -347.013313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.013313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.549031 (E_RNA) where: Base-Base interactions energy: -219.291 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.273 local terms energy: -127.985056 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.536 (S_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: 175 Temperature: 1.150000 Total energy: -331.530540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.530540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.697086 (E_RNA) where: Base-Base interactions energy: -209.692 where: short stacking energy: -88.162 Base-Backbone interact. energy: 0.029 local terms energy: -122.034484 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -316.230014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.230014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.394549 (E_RNA) where: Base-Base interactions energy: -211.909 where: short stacking energy: -86.791 Base-Backbone interact. energy: -0.222 local terms energy: -104.263070 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -315.964992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.964992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.163396 (E_RNA) where: Base-Base interactions energy: -200.450 where: short stacking energy: -78.377 Base-Backbone interact. energy: -0.749 local terms energy: -114.964178 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -316.674906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.674906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.430952 (E_RNA) where: Base-Base interactions energy: -197.815 where: short stacking energy: -81.564 Base-Backbone interact. energy: -1.129 local terms energy: -118.487147 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.756 (S_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: 175 Temperature: 1.350000 Total energy: -287.744587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.744587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.241580 (E_RNA) where: Base-Base interactions energy: -182.021 where: short stacking energy: -64.977 Base-Backbone interact. energy: -0.165 local terms energy: -106.056124 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -384.546883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.546883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.557271 (E_RNA) where: Base-Base interactions energy: -240.518 where: short stacking energy: -105.291 Base-Backbone interact. energy: -0.598 local terms energy: -143.441137 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -392.362513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.362513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.457668 (E_RNA) where: Base-Base interactions energy: -251.750 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.380 local terms energy: -140.327579 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -359.573060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.573060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.865286 (E_RNA) where: Base-Base interactions energy: -223.995 where: short stacking energy: -100.950 Base-Backbone interact. energy: -0.207 local terms energy: -135.663170 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -351.037151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.037151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.075496 (E_RNA) where: Base-Base interactions energy: -222.613 where: short stacking energy: -92.585 Base-Backbone interact. energy: -2.271 local terms energy: -126.191056 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -341.682683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.682683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.696565 (E_RNA) where: Base-Base interactions energy: -216.757 where: short stacking energy: -87.455 Base-Backbone interact. energy: -0.950 local terms energy: -123.989856 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -324.964057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.964057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.247871 (E_RNA) where: Base-Base interactions energy: -203.753 where: short stacking energy: -84.932 Base-Backbone interact. energy: -0.959 local terms energy: -120.535521 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -328.471406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.471406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.974022 (E_RNA) where: Base-Base interactions energy: -209.609 where: short stacking energy: -89.942 Base-Backbone interact. energy: -1.494 local terms energy: -117.871332 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -331.760998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.760998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.302419 (E_RNA) where: Base-Base interactions energy: -219.662 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.284 local terms energy: -112.356808 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -302.988156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.988156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.523368 (E_RNA) where: Base-Base interactions energy: -187.947 where: short stacking energy: -76.880 Base-Backbone interact. energy: -1.251 local terms energy: -114.325429 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.535 (S_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: 176 Temperature: 1.350000 Total energy: -297.257716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.257716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.606935 (E_RNA) where: Base-Base interactions energy: -204.262 where: short stacking energy: -79.181 Base-Backbone interact. energy: -0.495 local terms energy: -92.849965 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. 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: -376.450340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.450340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629164 (E_RNA) where: Base-Base interactions energy: -237.504 where: short stacking energy: -101.074 Base-Backbone interact. energy: -2.183 local terms energy: -136.941987 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.179 (S_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: -366.166788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.166788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.570296 (E_RNA) where: Base-Base interactions energy: -228.365 where: short stacking energy: -98.673 Base-Backbone interact. energy: -0.653 local terms energy: -137.552142 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.404 (S_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: 177 Temperature: 1.000000 Total energy: -351.789963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.789963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.860742 (E_RNA) where: Base-Base interactions energy: -229.403 where: short stacking energy: -105.276 Base-Backbone interact. energy: 0.270 local terms energy: -122.727035 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.071 (S_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: 177 Temperature: 1.050000 Total energy: -349.604084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.604084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.712911 (E_RNA) where: Base-Base interactions energy: -222.394 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.306 local terms energy: -127.012739 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -339.885408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.885408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.206002 (E_RNA) where: Base-Base interactions energy: -224.890 where: short stacking energy: -98.610 Base-Backbone interact. energy: -0.519 local terms energy: -114.796331 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -336.283405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.283405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.011549 (E_RNA) where: Base-Base interactions energy: -217.319 where: short stacking energy: -94.828 Base-Backbone interact. energy: -1.146 local terms energy: -118.546083 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -323.841875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.841875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.961779 (E_RNA) where: Base-Base interactions energy: -208.073 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.478 local terms energy: -115.410717 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.120 (S_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: 177 Temperature: 1.250000 Total energy: -310.149872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.149872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.404430 (E_RNA) where: Base-Base interactions energy: -197.464 where: short stacking energy: -75.272 Base-Backbone interact. energy: -0.889 local terms energy: -112.051496 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -311.696824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.696824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.580556 (E_RNA) where: Base-Base interactions energy: -205.138 where: short stacking energy: -93.292 Base-Backbone interact. energy: -0.202 local terms energy: -107.241031 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -299.382614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.382614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.739979 (E_RNA) where: Base-Base interactions energy: -196.700 where: short stacking energy: -78.806 Base-Backbone interact. energy: -1.191 local terms energy: -101.848964 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -372.533796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.533796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.900495 (E_RNA) where: Base-Base interactions energy: -236.071 where: short stacking energy: -104.242 Base-Backbone interact. energy: 0.693 local terms energy: -137.522705 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -382.536425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.536425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.594182 (E_RNA) where: Base-Base interactions energy: -241.962 where: short stacking energy: -108.238 Base-Backbone interact. energy: -0.052 local terms energy: -140.580689 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -359.519421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.519421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.793023 (E_RNA) where: Base-Base interactions energy: -230.053 where: short stacking energy: -105.831 Base-Backbone interact. energy: -0.535 local terms energy: -129.205240 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -342.302293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.302293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.795228 (E_RNA) where: Base-Base interactions energy: -219.718 where: short stacking energy: -91.925 Base-Backbone interact. energy: -0.367 local terms energy: -122.710408 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -344.256147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.256147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.644593 (E_RNA) where: Base-Base interactions energy: -228.624 where: short stacking energy: -101.462 Base-Backbone interact. energy: 0.412 local terms energy: -116.433296 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -331.716103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.716103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.791898 (E_RNA) where: Base-Base interactions energy: -213.706 where: short stacking energy: -93.371 Base-Backbone interact. energy: -1.239 local terms energy: -116.846636 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -330.158334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.158334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.693296 (E_RNA) where: Base-Base interactions energy: -214.111 where: short stacking energy: -96.923 Base-Backbone interact. energy: -0.360 local terms energy: -116.222624 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -300.851769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.851769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.986849 (E_RNA) where: Base-Base interactions energy: -196.070 where: short stacking energy: -83.120 Base-Backbone interact. energy: 0.102 local terms energy: -105.019039 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -311.776353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.776353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.804369 (E_RNA) where: Base-Base interactions energy: -208.352 where: short stacking energy: -84.036 Base-Backbone interact. energy: -0.137 local terms energy: -103.315907 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.028 (S_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: 178 Temperature: 1.350000 Total energy: -306.766265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.766265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.865670 (E_RNA) where: Base-Base interactions energy: -208.915 where: short stacking energy: -89.555 Base-Backbone interact. energy: -0.609 local terms energy: -97.341634 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -379.530368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.530368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.836947 (E_RNA) where: Base-Base interactions energy: -239.100 where: short stacking energy: -108.202 Base-Backbone interact. energy: -0.185 local terms energy: -140.552197 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -366.874283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.874283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.981334 (E_RNA) where: Base-Base interactions energy: -236.188 where: short stacking energy: -108.440 Base-Backbone interact. energy: -0.134 local terms energy: -130.659527 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -361.038855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.038855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.223983 (E_RNA) where: Base-Base interactions energy: -225.893 where: short stacking energy: -102.987 Base-Backbone interact. energy: 0.981 local terms energy: -136.311906 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -341.458787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.458787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.542196 (E_RNA) where: Base-Base interactions energy: -221.048 where: short stacking energy: -90.473 Base-Backbone interact. energy: -0.241 local terms energy: -120.253151 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -344.064948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.064948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.308854 (E_RNA) where: Base-Base interactions energy: -222.450 where: short stacking energy: -96.356 Base-Backbone interact. energy: -1.282 local terms energy: -120.576710 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -338.803045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.803045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.087965 (E_RNA) where: Base-Base interactions energy: -213.552 where: short stacking energy: -94.213 Base-Backbone interact. energy: -0.264 local terms energy: -125.271314 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -320.519606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.519606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.973058 (E_RNA) where: Base-Base interactions energy: -202.381 where: short stacking energy: -84.269 Base-Backbone interact. energy: -0.620 local terms energy: -117.971495 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -312.244710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.244710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.462540 (E_RNA) where: Base-Base interactions energy: -207.272 where: short stacking energy: -85.001 Base-Backbone interact. energy: 0.201 local terms energy: -105.391934 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -305.640377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.640377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.760047 (E_RNA) where: Base-Base interactions energy: -199.821 where: short stacking energy: -81.009 Base-Backbone interact. energy: -0.521 local terms energy: -105.418143 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -15.694 Dist. restrs. and SS energy: 0.120 (S_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: 179 Temperature: 1.350000 Total energy: -309.836807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.836807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.114302 (E_RNA) where: Base-Base interactions energy: -195.113 where: short stacking energy: -87.487 Base-Backbone interact. energy: -0.148 local terms energy: -114.852701 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -367.680097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.680097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.777160 (E_RNA) where: Base-Base interactions energy: -239.888 where: short stacking energy: -104.553 Base-Backbone interact. energy: -0.421 local terms energy: -127.467662 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.097 (S_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: 180 Temperature: 0.950000 Total energy: -361.447881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.447881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.633258 (E_RNA) where: Base-Base interactions energy: -235.249 where: short stacking energy: -104.817 Base-Backbone interact. energy: -0.128 local terms energy: -126.256929 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -351.445200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.445200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.449594 (E_RNA) where: Base-Base interactions energy: -225.266 where: short stacking energy: -92.849 Base-Backbone interact. energy: -0.487 local terms energy: -125.696741 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -348.683483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.683483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.760130 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -100.768 Base-Backbone interact. energy: -0.199 local terms energy: -126.659082 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -333.377804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.377804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.529108 (E_RNA) where: Base-Base interactions energy: -215.055 where: short stacking energy: -89.215 Base-Backbone interact. energy: -0.055 local terms energy: -118.418517 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -320.361109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.361109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.955630 (E_RNA) where: Base-Base interactions energy: -203.173 where: short stacking energy: -81.734 Base-Backbone interact. energy: -0.271 local terms energy: -117.511136 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -325.048492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.048492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.254442 (E_RNA) where: Base-Base interactions energy: -204.350 where: short stacking energy: -87.248 Base-Backbone interact. energy: 0.363 local terms energy: -121.267732 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -317.634180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.634180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.974937 (E_RNA) where: Base-Base interactions energy: -199.410 where: short stacking energy: -83.294 Base-Backbone interact. energy: -2.247 local terms energy: -116.318055 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -317.334127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.334127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.976735 (E_RNA) where: Base-Base interactions energy: -215.290 where: short stacking energy: -91.928 Base-Backbone interact. energy: -0.204 local terms energy: -102.482246 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -300.102927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.102927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.287070 (E_RNA) where: Base-Base interactions energy: -199.947 where: short stacking energy: -75.667 Base-Backbone interact. energy: -0.364 local terms energy: -99.976337 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -366.987118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.987118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.997983 (E_RNA) where: Base-Base interactions energy: -235.917 where: short stacking energy: -101.272 Base-Backbone interact. energy: -0.212 local terms energy: -130.869059 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -364.955679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.955679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.062618 (E_RNA) where: Base-Base interactions energy: -232.344 where: short stacking energy: -98.959 Base-Backbone interact. energy: -0.662 local terms energy: -132.056610 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -346.054108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.054108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.073974 (E_RNA) where: Base-Base interactions energy: -228.011 where: short stacking energy: -93.956 Base-Backbone interact. energy: -1.013 local terms energy: -117.050017 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.020 (S_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: 181 Temperature: 1.050000 Total energy: -350.104236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.104236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.157134 (E_RNA) where: Base-Base interactions energy: -225.351 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.112 local terms energy: -124.693893 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -336.484472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.484472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.863602 (E_RNA) where: Base-Base interactions energy: -217.613 where: short stacking energy: -90.005 Base-Backbone interact. energy: 0.166 local terms energy: -119.417268 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.379 (S_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: 181 Temperature: 1.150000 Total energy: -326.987634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.987634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.083566 (E_RNA) where: Base-Base interactions energy: -196.299 where: short stacking energy: -73.634 Base-Backbone interact. energy: -0.270 local terms energy: -130.514459 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -320.949706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.949706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.270701 (E_RNA) where: Base-Base interactions energy: -206.553 where: short stacking energy: -87.164 Base-Backbone interact. energy: -0.924 local terms energy: -113.794684 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -314.894688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.894688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.164851 (E_RNA) where: Base-Base interactions energy: -210.619 where: short stacking energy: -84.513 Base-Backbone interact. energy: -0.149 local terms energy: -104.397020 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -315.177967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.177967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.438908 (E_RNA) where: Base-Base interactions energy: -199.388 where: short stacking energy: -75.540 Base-Backbone interact. energy: -0.619 local terms energy: -115.431818 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.261 (S_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: 181 Temperature: 1.350000 Total energy: -314.884988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.884988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.993451 (E_RNA) where: Base-Base interactions energy: -205.002 where: short stacking energy: -85.071 Base-Backbone interact. energy: 0.227 local terms energy: -110.217999 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -364.207792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.207792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.235506 (E_RNA) where: Base-Base interactions energy: -223.193 where: short stacking energy: -99.045 Base-Backbone interact. energy: 1.688 local terms energy: -142.730363 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.028 (S_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: 182 Temperature: 0.950000 Total energy: -360.497385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.497385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.632979 (E_RNA) where: Base-Base interactions energy: -224.966 where: short stacking energy: -100.400 Base-Backbone interact. energy: -1.107 local terms energy: -134.559973 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.136 (S_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: 182 Temperature: 1.000000 Total energy: -361.818091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.818091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.978323 (E_RNA) where: Base-Base interactions energy: -219.726 where: short stacking energy: -104.110 Base-Backbone interact. energy: -0.016 local terms energy: -142.236538 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.160 (S_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: 182 Temperature: 1.050000 Total energy: -344.996591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.996591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.047905 (E_RNA) where: Base-Base interactions energy: -218.176 where: short stacking energy: -90.242 Base-Backbone interact. energy: -0.276 local terms energy: -126.595119 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -336.749597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.749597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.864749 (E_RNA) where: Base-Base interactions energy: -208.074 where: short stacking energy: -86.673 Base-Backbone interact. energy: -1.242 local terms energy: -127.548409 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -332.961869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.961869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.096839 (E_RNA) where: Base-Base interactions energy: -211.416 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.177 local terms energy: -121.503630 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -330.228954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.228954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.663968 (E_RNA) where: Base-Base interactions energy: -212.689 where: short stacking energy: -92.027 Base-Backbone interact. energy: -0.521 local terms energy: -117.454179 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -309.467164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.467164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.701134 (E_RNA) where: Base-Base interactions energy: -203.837 where: short stacking energy: -83.379 Base-Backbone interact. energy: -0.309 local terms energy: -105.555312 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -302.966632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.966632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.353501 (E_RNA) where: Base-Base interactions energy: -195.859 where: short stacking energy: -86.320 Base-Backbone interact. energy: -0.719 local terms energy: -106.775707 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.387 (S_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: 182 Temperature: 1.350000 Total energy: -303.360308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.360308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.479206 (E_RNA) where: Base-Base interactions energy: -199.836 where: short stacking energy: -84.244 Base-Backbone interact. energy: -0.496 local terms energy: -103.146330 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -367.318941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.318941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.557330 (E_RNA) where: Base-Base interactions energy: -229.067 where: short stacking energy: -101.712 Base-Backbone interact. energy: -0.983 local terms energy: -137.507215 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -353.075874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.075874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.195354 (E_RNA) where: Base-Base interactions energy: -224.757 where: short stacking energy: -95.994 Base-Backbone interact. energy: 0.399 local terms energy: -128.837280 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -357.532416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.532416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.541585 (E_RNA) where: Base-Base interactions energy: -233.959 where: short stacking energy: -102.046 Base-Backbone interact. energy: -0.114 local terms energy: -123.468015 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -348.843806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.843806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.257504 (E_RNA) where: Base-Base interactions energy: -220.729 where: short stacking energy: -100.570 Base-Backbone interact. energy: -0.109 local terms energy: -128.419923 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.414 (S_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: 183 Temperature: 1.100000 Total energy: -337.886317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.886317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.140304 (E_RNA) where: Base-Base interactions energy: -223.534 where: short stacking energy: -98.676 Base-Backbone interact. energy: -0.334 local terms energy: -114.271350 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -331.940267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.940267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.220294 (E_RNA) where: Base-Base interactions energy: -213.095 where: short stacking energy: -87.444 Base-Backbone interact. energy: -0.397 local terms energy: -118.728974 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.280 (S_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: -331.264761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.264761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.561338 (E_RNA) where: Base-Base interactions energy: -221.823 where: short stacking energy: -89.900 Base-Backbone interact. energy: 0.484 local terms energy: -110.222767 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -332.763454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.763454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.037368 (E_RNA) where: Base-Base interactions energy: -212.345 where: short stacking energy: -87.679 Base-Backbone interact. energy: -0.740 local terms energy: -119.952689 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -319.238911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.238911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.379405 (E_RNA) where: Base-Base interactions energy: -208.993 where: short stacking energy: -86.972 Base-Backbone interact. energy: -0.568 local terms energy: -109.818475 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.140 (S_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: 183 Temperature: 1.350000 Total energy: -300.470633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.470633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.923735 (E_RNA) where: Base-Base interactions energy: -201.094 where: short stacking energy: -84.202 Base-Backbone interact. energy: 0.097 local terms energy: -99.926329 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -365.103573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.103573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.343087 (E_RNA) where: Base-Base interactions energy: -233.833 where: short stacking energy: -96.016 Base-Backbone interact. energy: -0.418 local terms energy: -131.092098 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.240 (S_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: 184 Temperature: 0.950000 Total energy: -365.698590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.698590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.014196 (E_RNA) where: Base-Base interactions energy: -226.043 where: short stacking energy: -93.172 Base-Backbone interact. energy: -1.596 local terms energy: -138.374426 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.316 (S_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: -354.158136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.158136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.378642 (E_RNA) where: Base-Base interactions energy: -226.556 where: short stacking energy: -98.196 Base-Backbone interact. energy: -1.362 local terms energy: -126.460878 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -338.755729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.755729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.822593 (E_RNA) where: Base-Base interactions energy: -220.273 where: short stacking energy: -93.973 Base-Backbone interact. energy: -0.031 local terms energy: -118.518112 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -334.381819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.381819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.400106 (E_RNA) where: Base-Base interactions energy: -205.890 where: short stacking energy: -82.346 Base-Backbone interact. energy: -0.161 local terms energy: -128.349225 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.018 (S_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: 184 Temperature: 1.150000 Total energy: -324.930348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.930348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.004807 (E_RNA) where: Base-Base interactions energy: -221.421 where: short stacking energy: -86.410 Base-Backbone interact. energy: -1.447 local terms energy: -102.137400 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -324.641061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.641061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.852560 (E_RNA) where: Base-Base interactions energy: -208.759 where: short stacking energy: -85.596 Base-Backbone interact. energy: -0.562 local terms energy: -115.531528 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -317.262169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.262169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.513511 (E_RNA) where: Base-Base interactions energy: -208.895 where: short stacking energy: -89.512 Base-Backbone interact. energy: 0.531 local terms energy: -109.149637 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.251 (S_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: 184 Temperature: 1.300000 Total energy: -309.387510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.387510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.567775 (E_RNA) where: Base-Base interactions energy: -197.054 where: short stacking energy: -79.029 Base-Backbone interact. energy: -0.131 local terms energy: -112.382337 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -310.797145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.797145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.433083 (E_RNA) where: Base-Base interactions energy: -204.295 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.532 local terms energy: -106.606527 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -378.092077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.092077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.131474 (E_RNA) where: Base-Base interactions energy: -238.930 where: short stacking energy: -103.264 Base-Backbone interact. energy: -1.730 local terms energy: -137.471004 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.039 (S_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: 185 Temperature: 0.950000 Total energy: -364.049122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.049122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.166812 (E_RNA) where: Base-Base interactions energy: -233.571 where: short stacking energy: -99.678 Base-Backbone interact. energy: -0.558 local terms energy: -130.037491 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -353.274190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.274190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.445468 (E_RNA) where: Base-Base interactions energy: -220.138 where: short stacking energy: -97.847 Base-Backbone interact. energy: -1.257 local terms energy: -132.050977 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -348.672897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.672897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.744248 (E_RNA) where: Base-Base interactions energy: -222.981 where: short stacking energy: -100.909 Base-Backbone interact. energy: -0.611 local terms energy: -125.152231 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -337.801219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.801219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.018616 (E_RNA) where: Base-Base interactions energy: -215.825 where: short stacking energy: -98.300 Base-Backbone interact. energy: -0.433 local terms energy: -121.761484 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -343.589615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.589615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.176458 (E_RNA) where: Base-Base interactions energy: -216.864 where: short stacking energy: -87.656 Base-Backbone interact. energy: -1.880 local terms energy: -125.432984 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -337.383880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.383880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.548350 (E_RNA) where: Base-Base interactions energy: -218.571 where: short stacking energy: -89.379 Base-Backbone interact. energy: -1.130 local terms energy: -117.847356 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. 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: -322.527269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.527269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.611706 (E_RNA) where: Base-Base interactions energy: -209.304 where: short stacking energy: -90.331 Base-Backbone interact. energy: -0.388 local terms energy: -112.919988 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.084 (S_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: 185 Temperature: 1.300000 Total energy: -303.580009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.580009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.788332 (E_RNA) where: Base-Base interactions energy: -210.168 where: short stacking energy: -83.708 Base-Backbone interact. energy: -0.186 local terms energy: -93.434970 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.208 (S_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: 185 Temperature: 1.350000 Total energy: -297.828574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.828574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.222701 (E_RNA) where: Base-Base interactions energy: -196.518 where: short stacking energy: -71.867 Base-Backbone interact. energy: -0.165 local terms energy: -104.539361 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -380.627511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.627511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.899715 (E_RNA) where: Base-Base interactions energy: -245.244 where: short stacking energy: -106.389 Base-Backbone interact. energy: -1.810 local terms energy: -133.845343 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -359.563963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.563963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.139837 (E_RNA) where: Base-Base interactions energy: -228.418 where: short stacking energy: -99.570 Base-Backbone interact. energy: -1.056 local terms energy: -130.665576 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.576 (S_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: 186 Temperature: 1.000000 Total energy: -352.983118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.983118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.103256 (E_RNA) where: Base-Base interactions energy: -225.698 where: short stacking energy: -93.155 Base-Backbone interact. energy: -0.647 local terms energy: -126.758066 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -358.701081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.701081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.855598 (E_RNA) where: Base-Base interactions energy: -218.498 where: short stacking energy: -89.983 Base-Backbone interact. energy: -3.029 local terms energy: -137.328376 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -340.251209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.251209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.674052 (E_RNA) where: Base-Base interactions energy: -221.228 where: short stacking energy: -94.313 Base-Backbone interact. energy: -0.306 local terms energy: -119.140498 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -322.788395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.788395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.982212 (E_RNA) where: Base-Base interactions energy: -203.761 where: short stacking energy: -78.315 Base-Backbone interact. energy: -0.306 local terms energy: -118.916090 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -329.866931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.866931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.171630 (E_RNA) where: Base-Base interactions energy: -209.813 where: short stacking energy: -88.582 Base-Backbone interact. energy: -0.011 local terms energy: -120.348452 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -321.070653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.070653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.142972 (E_RNA) where: Base-Base interactions energy: -215.430 where: short stacking energy: -92.195 Base-Backbone interact. energy: -0.500 local terms energy: -105.212981 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -311.017090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.017090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.053308 (E_RNA) where: Base-Base interactions energy: -217.764 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.401 local terms energy: -92.888123 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -302.325146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.325146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.765195 (E_RNA) where: Base-Base interactions energy: -203.632 where: short stacking energy: -95.964 Base-Backbone interact. energy: -0.342 local terms energy: -98.790456 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. 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: -378.672934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.672934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.814264 (E_RNA) where: Base-Base interactions energy: -238.236 where: short stacking energy: -115.846 Base-Backbone interact. energy: -1.075 local terms energy: -139.503079 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -365.841055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.841055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.179365 (E_RNA) where: Base-Base interactions energy: -237.704 where: short stacking energy: -105.046 Base-Backbone interact. energy: -1.683 local terms energy: -126.792406 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.338 (S_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: 187 Temperature: 1.000000 Total energy: -348.339750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.339750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.745867 (E_RNA) where: Base-Base interactions energy: -219.752 where: short stacking energy: -89.736 Base-Backbone interact. energy: -1.355 local terms energy: -127.638824 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -342.562544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.562544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.611146 (E_RNA) where: Base-Base interactions energy: -226.304 where: short stacking energy: -95.114 Base-Backbone interact. energy: -0.102 local terms energy: -116.205781 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -341.368123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.368123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.449874 (E_RNA) where: Base-Base interactions energy: -219.414 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.502 local terms energy: -121.533612 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -328.966312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.966312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.593995 (E_RNA) where: Base-Base interactions energy: -210.368 where: short stacking energy: -88.729 Base-Backbone interact. energy: -1.666 local terms energy: -117.560074 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.628 (S_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: 187 Temperature: 1.200000 Total energy: -323.006191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.006191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.463935 (E_RNA) where: Base-Base interactions energy: -211.918 where: short stacking energy: -85.715 Base-Backbone interact. energy: -0.116 local terms energy: -111.430039 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -327.222776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.222776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.299413 (E_RNA) where: Base-Base interactions energy: -213.114 where: short stacking energy: -84.723 Base-Backbone interact. energy: -0.274 local terms energy: -113.911376 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -319.713956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.713956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.128420 (E_RNA) where: Base-Base interactions energy: -203.062 where: short stacking energy: -80.757 Base-Backbone interact. energy: -0.562 local terms energy: -116.504780 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -299.200256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.200256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.817624 (E_RNA) where: Base-Base interactions energy: -195.846 where: short stacking energy: -79.186 Base-Backbone interact. energy: -0.573 local terms energy: -103.398829 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -378.555573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.555573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.768185 (E_RNA) where: Base-Base interactions energy: -234.584 where: short stacking energy: -104.934 Base-Backbone interact. energy: -0.010 local terms energy: -144.174107 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.213 (S_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: -365.469868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.469868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.583902 (E_RNA) where: Base-Base interactions energy: -235.465 where: short stacking energy: -105.240 Base-Backbone interact. energy: -0.033 local terms energy: -130.086558 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -353.322072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.322072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.396679 (E_RNA) where: Base-Base interactions energy: -222.089 where: short stacking energy: -96.879 Base-Backbone interact. energy: -0.739 local terms energy: -130.568174 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.075 (S_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: -339.045011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.045011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.129111 (E_RNA) where: Base-Base interactions energy: -217.226 where: short stacking energy: -90.132 Base-Backbone interact. energy: -0.133 local terms energy: -121.769823 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -339.305510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.305510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.667511 (E_RNA) where: Base-Base interactions energy: -229.605 where: short stacking energy: -99.955 Base-Backbone interact. energy: -0.161 local terms energy: -109.902197 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.362 (S_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: -327.175512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.175512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.332420 (E_RNA) where: Base-Base interactions energy: -204.183 where: short stacking energy: -85.215 Base-Backbone interact. energy: -0.488 local terms energy: -122.661527 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.157 (S_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: 188 Temperature: 1.200000 Total energy: -324.877069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.877069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.877069 (E_RNA) where: Base-Base interactions energy: -215.115 where: short stacking energy: -88.632 Base-Backbone interact. energy: -0.325 local terms energy: -109.437162 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -19.718 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -322.719613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.719613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.769989 (E_RNA) where: Base-Base interactions energy: -210.941 where: short stacking energy: -85.034 Base-Backbone interact. energy: 0.166 local terms energy: -111.995584 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -304.132431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.132431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.652898 (E_RNA) where: Base-Base interactions energy: -197.333 where: short stacking energy: -79.701 Base-Backbone interact. energy: -0.303 local terms energy: -107.017202 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.520 (S_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: 188 Temperature: 1.350000 Total energy: -301.503854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.503854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.221078 (E_RNA) where: Base-Base interactions energy: -191.588 where: short stacking energy: -78.308 Base-Backbone interact. energy: 0.285 local terms energy: -110.918565 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -374.184488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.184488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.504354 (E_RNA) where: Base-Base interactions energy: -237.139 where: short stacking energy: -110.750 Base-Backbone interact. energy: -0.014 local terms energy: -137.351228 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -368.059594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.059594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.136385 (E_RNA) where: Base-Base interactions energy: -227.016 where: short stacking energy: -100.571 Base-Backbone interact. energy: -1.192 local terms energy: -139.928208 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -353.335723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.335723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.579609 (E_RNA) where: Base-Base interactions energy: -223.185 where: short stacking energy: -94.196 Base-Backbone interact. energy: -0.557 local terms energy: -129.837772 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -345.612635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.612635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.817996 (E_RNA) where: Base-Base interactions energy: -226.284 where: short stacking energy: -108.175 Base-Backbone interact. energy: 1.303 local terms energy: -120.836960 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.205 (S_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: 189 Temperature: 1.100000 Total energy: -342.083387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.083387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.306151 (E_RNA) where: Base-Base interactions energy: -222.073 where: short stacking energy: -88.516 Base-Backbone interact. energy: -0.426 local terms energy: -119.806546 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -334.220664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.220664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.271116 (E_RNA) where: Base-Base interactions energy: -219.843 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.109 local terms energy: -114.318939 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -338.142596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.142596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.177169 (E_RNA) where: Base-Base interactions energy: -218.019 where: short stacking energy: -94.413 Base-Backbone interact. energy: -0.174 local terms energy: -119.983652 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -317.826165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.826165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.026423 (E_RNA) where: Base-Base interactions energy: -209.092 where: short stacking energy: -91.370 Base-Backbone interact. energy: -0.260 local terms energy: -108.674409 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -307.698238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.698238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.274788 (E_RNA) where: Base-Base interactions energy: -201.232 where: short stacking energy: -86.179 Base-Backbone interact. energy: -0.609 local terms energy: -106.433628 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -302.749534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.749534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.275196 (E_RNA) where: Base-Base interactions energy: -206.097 where: short stacking energy: -82.462 Base-Backbone interact. energy: 1.416 local terms energy: -98.594650 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.526 (S_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: 190 Temperature: 0.900000 Total energy: -390.151604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.151604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.301769 (E_RNA) where: Base-Base interactions energy: -240.973 where: short stacking energy: -109.398 Base-Backbone interact. energy: -2.687 local terms energy: -146.641403 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -366.018464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.018464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.208893 (E_RNA) where: Base-Base interactions energy: -235.388 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.142 local terms energy: -130.679104 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.190 (S_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: 190 Temperature: 1.000000 Total energy: -363.529818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.529818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.114239 (E_RNA) where: Base-Base interactions energy: -230.758 where: short stacking energy: -105.354 Base-Backbone interact. energy: -1.178 local terms energy: -132.177741 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.584 (S_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: 190 Temperature: 1.050000 Total energy: -349.592368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.592368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.964080 (E_RNA) where: Base-Base interactions energy: -229.132 where: short stacking energy: -105.864 Base-Backbone interact. energy: 0.532 local terms energy: -121.363875 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.372 (S_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: 190 Temperature: 1.100000 Total energy: -334.191050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.191050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.726561 (E_RNA) where: Base-Base interactions energy: -212.943 where: short stacking energy: -86.078 Base-Backbone interact. energy: -0.083 local terms energy: -121.699879 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.536 (S_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: 190 Temperature: 1.150000 Total energy: -330.415623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.415623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.549230 (E_RNA) where: Base-Base interactions energy: -220.271 where: short stacking energy: -93.283 Base-Backbone interact. energy: -1.078 local terms energy: -109.200511 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -336.599860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.599860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.657530 (E_RNA) where: Base-Base interactions energy: -215.502 where: short stacking energy: -86.945 Base-Backbone interact. energy: -0.128 local terms energy: -121.027791 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -325.685719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.685719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.911091 (E_RNA) where: Base-Base interactions energy: -214.907 where: short stacking energy: -89.518 Base-Backbone interact. energy: -0.608 local terms energy: -110.396547 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -318.697938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.697938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.752108 (E_RNA) where: Base-Base interactions energy: -205.450 where: short stacking energy: -80.301 Base-Backbone interact. energy: -0.434 local terms energy: -112.868804 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.054 (S_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: 190 Temperature: 1.350000 Total energy: -307.827391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.827391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.897272 (E_RNA) where: Base-Base interactions energy: -202.491 where: short stacking energy: -80.232 Base-Backbone interact. energy: -0.423 local terms energy: -104.982790 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -366.233817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.233817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.309719 (E_RNA) where: Base-Base interactions energy: -227.478 where: short stacking energy: -103.362 Base-Backbone interact. energy: -0.744 local terms energy: -138.087371 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -359.883081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.883081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.314953 (E_RNA) where: Base-Base interactions energy: -229.500 where: short stacking energy: -102.681 Base-Backbone interact. energy: -0.530 local terms energy: -130.284819 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.432 (S_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: 191 Temperature: 1.000000 Total energy: -367.896300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.896300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.921620 (E_RNA) where: Base-Base interactions energy: -234.779 where: short stacking energy: -96.556 Base-Backbone interact. energy: -0.184 local terms energy: -132.957926 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -339.436486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.436486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.834117 (E_RNA) where: Base-Base interactions energy: -221.192 where: short stacking energy: -103.913 Base-Backbone interact. energy: -1.178 local terms energy: -117.463534 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -336.603197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.603197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.997492 (E_RNA) where: Base-Base interactions energy: -221.373 where: short stacking energy: -90.944 Base-Backbone interact. energy: -0.626 local terms energy: -114.998310 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.394 (S_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: 191 Temperature: 1.150000 Total energy: -333.713658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.713658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.895943 (E_RNA) where: Base-Base interactions energy: -211.110 where: short stacking energy: -90.965 Base-Backbone interact. energy: -0.154 local terms energy: -122.632367 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.182 (S_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: -315.494067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.494067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.667190 (E_RNA) where: Base-Base interactions energy: -202.171 where: short stacking energy: -77.649 Base-Backbone interact. energy: 1.262 local terms energy: -114.758359 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -321.833095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.833095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.886100 (E_RNA) where: Base-Base interactions energy: -212.040 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.329 local terms energy: -109.517244 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.053 (S_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: 191 Temperature: 1.300000 Total energy: -304.032316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.032316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.189311 (E_RNA) where: Base-Base interactions energy: -197.925 where: short stacking energy: -70.874 Base-Backbone interact. energy: -0.679 local terms energy: -105.584707 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -305.424611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.424611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.699025 (E_RNA) where: Base-Base interactions energy: -202.711 where: short stacking energy: -80.302 Base-Backbone interact. energy: -0.139 local terms energy: -102.848726 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -370.016392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.016392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.091618 (E_RNA) where: Base-Base interactions energy: -231.513 where: short stacking energy: -101.739 Base-Backbone interact. energy: 0.489 local terms energy: -139.067910 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.075 (S_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: 192 Temperature: 0.950000 Total energy: -362.526678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.526678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.088987 (E_RNA) where: Base-Base interactions energy: -229.524 where: short stacking energy: -100.492 Base-Backbone interact. energy: -1.172 local terms energy: -132.392680 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.562 (S_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: 192 Temperature: 1.000000 Total energy: -358.699598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.699598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.785884 (E_RNA) where: Base-Base interactions energy: -225.192 where: short stacking energy: -109.794 Base-Backbone interact. energy: -0.067 local terms energy: -133.526265 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -345.262737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.262737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.398705 (E_RNA) where: Base-Base interactions energy: -223.500 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.601 local terms energy: -121.297456 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -340.469101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.469101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.665495 (E_RNA) where: Base-Base interactions energy: -222.439 where: short stacking energy: -97.646 Base-Backbone interact. energy: -0.795 local terms energy: -117.431659 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -337.136145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.136145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.301124 (E_RNA) where: Base-Base interactions energy: -226.416 where: short stacking energy: -98.370 Base-Backbone interact. energy: -0.387 local terms energy: -110.498173 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -325.121389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.121389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.184617 (E_RNA) where: Base-Base interactions energy: -207.766 where: short stacking energy: -90.436 Base-Backbone interact. energy: -0.139 local terms energy: -117.279683 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -328.152602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.152602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.237319 (E_RNA) where: Base-Base interactions energy: -204.697 where: short stacking energy: -83.054 Base-Backbone interact. energy: -0.381 local terms energy: -123.159082 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -312.770975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.770975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.915159 (E_RNA) where: Base-Base interactions energy: -201.945 where: short stacking energy: -74.105 Base-Backbone interact. energy: -0.556 local terms energy: -110.413881 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.144 (S_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: 192 Temperature: 1.350000 Total energy: -319.819413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.819413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.846947 (E_RNA) where: Base-Base interactions energy: -213.207 where: short stacking energy: -85.481 Base-Backbone interact. energy: -1.645 local terms energy: -104.994660 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.028 (S_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: 193 Temperature: 0.900000 Total energy: -371.714130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.714130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.948993 (E_RNA) where: Base-Base interactions energy: -239.022 where: short stacking energy: -100.987 Base-Backbone interact. energy: -0.157 local terms energy: -132.770734 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -361.254360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.254360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.271223 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -97.156 Base-Backbone interact. energy: -0.869 local terms energy: -132.564342 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.017 (S_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: 193 Temperature: 1.000000 Total energy: -359.896008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.896008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.186974 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.546 local terms energy: -131.193476 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.291 (S_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: -348.656955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.656955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.823591 (E_RNA) where: Base-Base interactions energy: -227.402 where: short stacking energy: -96.659 Base-Backbone interact. energy: -0.011 local terms energy: -121.410233 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -329.480517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.480517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.604909 (E_RNA) where: Base-Base interactions energy: -222.031 where: short stacking energy: -90.359 Base-Backbone interact. energy: -1.637 local terms energy: -105.936964 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 0.124 (S_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: 193 Temperature: 1.150000 Total energy: -337.822803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.822803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.865770 (E_RNA) where: Base-Base interactions energy: -222.744 where: short stacking energy: -94.226 Base-Backbone interact. energy: -0.816 local terms energy: -114.305825 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -317.169991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.169991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.340719 (E_RNA) where: Base-Base interactions energy: -214.413 where: short stacking energy: -82.643 Base-Backbone interact. energy: -0.563 local terms energy: -102.364297 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -324.384341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.384341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.828133 (E_RNA) where: Base-Base interactions energy: -206.526 where: short stacking energy: -78.696 Base-Backbone interact. energy: -0.062 local terms energy: -118.239771 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -309.076598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.076598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.111854 (E_RNA) where: Base-Base interactions energy: -202.408 where: short stacking energy: -82.237 Base-Backbone interact. energy: -0.278 local terms energy: -106.425481 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.035 (S_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: 193 Temperature: 1.350000 Total energy: -303.907949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.907949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.952762 (E_RNA) where: Base-Base interactions energy: -203.393 where: short stacking energy: -85.573 Base-Backbone interact. energy: -0.300 local terms energy: -100.259687 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.045 (S_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: 194 Temperature: 0.900000 Total energy: -370.655909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.655909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.679001 (E_RNA) where: Base-Base interactions energy: -235.472 where: short stacking energy: -106.675 Base-Backbone interact. energy: -2.118 local terms energy: -133.088419 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -382.855158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.855158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.449936 (E_RNA) where: Base-Base interactions energy: -240.161 where: short stacking energy: -109.146 Base-Backbone interact. energy: -0.228 local terms energy: -143.060274 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -352.567198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.567198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.909017 (E_RNA) where: Base-Base interactions energy: -217.348 where: short stacking energy: -88.836 Base-Backbone interact. energy: 0.309 local terms energy: -135.870076 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -352.771563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.771563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.464793 (E_RNA) where: Base-Base interactions energy: -222.595 where: short stacking energy: -101.464 Base-Backbone interact. energy: -0.400 local terms energy: -130.469633 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -343.820971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.820971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.128814 (E_RNA) where: Base-Base interactions energy: -219.163 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.089 local terms energy: -124.877251 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.308 (S_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: 194 Temperature: 1.150000 Total energy: -326.417921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.417921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.559346 (E_RNA) where: Base-Base interactions energy: -215.403 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.640 local terms energy: -110.516774 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.141 (S_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: 194 Temperature: 1.200000 Total energy: -328.636497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.636497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.976806 (E_RNA) where: Base-Base interactions energy: -209.684 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.107 local terms energy: -119.186394 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -317.391154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.391154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.891206 (E_RNA) where: Base-Base interactions energy: -202.982 where: short stacking energy: -84.090 Base-Backbone interact. energy: -0.575 local terms energy: -114.333837 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.500 (S_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: 194 Temperature: 1.300000 Total energy: -313.325511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.325511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.433659 (E_RNA) where: Base-Base interactions energy: -210.535 where: short stacking energy: -87.419 Base-Backbone interact. energy: -1.968 local terms energy: -100.930805 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -306.590096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.590096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.068517 (E_RNA) where: Base-Base interactions energy: -211.842 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.025 local terms energy: -95.201522 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.478 (S_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: 195 Temperature: 0.900000 Total energy: -366.385798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.385798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.537432 (E_RNA) where: Base-Base interactions energy: -226.496 where: short stacking energy: -95.890 Base-Backbone interact. energy: 1.167 local terms energy: -141.207625 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -372.600748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.600748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.676230 (E_RNA) where: Base-Base interactions energy: -234.372 where: short stacking energy: -109.881 Base-Backbone interact. energy: -0.691 local terms energy: -137.613219 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -351.198754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.198754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.254949 (E_RNA) where: Base-Base interactions energy: -227.199 where: short stacking energy: -98.269 Base-Backbone interact. energy: -1.926 local terms energy: -122.129050 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -354.435199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.435199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.624325 (E_RNA) where: Base-Base interactions energy: -220.913 where: short stacking energy: -98.426 Base-Backbone interact. energy: -0.075 local terms energy: -133.636608 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -347.105196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.105196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.155264 (E_RNA) where: Base-Base interactions energy: -225.637 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.095 local terms energy: -121.422724 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -349.692880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.692880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.940147 (E_RNA) where: Base-Base interactions energy: -228.151 where: short stacking energy: -99.217 Base-Backbone interact. energy: -0.135 local terms energy: -121.653736 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -325.922642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.922642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.230227 (E_RNA) where: Base-Base interactions energy: -217.594 where: short stacking energy: -93.013 Base-Backbone interact. energy: 1.286 local terms energy: -109.922860 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -318.928461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.928461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.161273 (E_RNA) where: Base-Base interactions energy: -202.789 where: short stacking energy: -83.972 Base-Backbone interact. energy: -0.186 local terms energy: -116.186031 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.233 (S_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: 195 Temperature: 1.300000 Total energy: -310.260910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.260910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.326892 (E_RNA) where: Base-Base interactions energy: -208.377 where: short stacking energy: -86.401 Base-Backbone interact. energy: -0.795 local terms energy: -101.154657 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -276.625741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.625741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.939017 (E_RNA) where: Base-Base interactions energy: -186.432 where: short stacking energy: -84.028 Base-Backbone interact. energy: 0.060 local terms energy: -92.566328 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -371.514324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.514324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.718352 (E_RNA) where: Base-Base interactions energy: -233.102 where: short stacking energy: -99.522 Base-Backbone interact. energy: 0.210 local terms energy: -138.826073 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -361.816325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.816325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.057849 (E_RNA) where: Base-Base interactions energy: -240.310 where: short stacking energy: -112.025 Base-Backbone interact. energy: 0.057 local terms energy: -121.804833 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -355.987056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.324388 (E_RNA) where: Base-Base interactions energy: -225.949 where: short stacking energy: -101.392 Base-Backbone interact. energy: -0.009 local terms energy: -130.366288 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -343.670770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.670770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.937567 (E_RNA) where: Base-Base interactions energy: -215.043 where: short stacking energy: -88.519 Base-Backbone interact. energy: -0.204 local terms energy: -128.689755 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.267 (S_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: 196 Temperature: 1.100000 Total energy: -331.488703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.488703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.592705 (E_RNA) where: Base-Base interactions energy: -218.943 where: short stacking energy: -89.280 Base-Backbone interact. energy: 1.340 local terms energy: -113.989462 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -320.766732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.766732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.904141 (E_RNA) where: Base-Base interactions energy: -203.479 where: short stacking energy: -78.135 Base-Backbone interact. energy: -0.607 local terms energy: -116.818003 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.137 (S_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: 196 Temperature: 1.200000 Total energy: -320.770238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.770238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.299345 (E_RNA) where: Base-Base interactions energy: -207.105 where: short stacking energy: -87.674 Base-Backbone interact. energy: -0.112 local terms energy: -114.082170 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -321.168450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.168450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.717821 (E_RNA) where: Base-Base interactions energy: -203.500 where: short stacking energy: -80.724 Base-Backbone interact. energy: -1.952 local terms energy: -116.266049 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -307.151628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.151628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.637548 (E_RNA) where: Base-Base interactions energy: -198.936 where: short stacking energy: -79.829 Base-Backbone interact. energy: -0.064 local terms energy: -108.637520 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -297.798095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.798095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.920135 (E_RNA) where: Base-Base interactions energy: -201.716 where: short stacking energy: -80.858 Base-Backbone interact. energy: -0.170 local terms energy: -96.034624 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.122 (S_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: 197 Temperature: 0.900000 Total energy: -377.404546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.404546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.771519 (E_RNA) where: Base-Base interactions energy: -231.433 where: short stacking energy: -108.943 Base-Backbone interact. energy: -2.504 local terms energy: -143.833978 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -367.746655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.746655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.829519 (E_RNA) where: Base-Base interactions energy: -231.948 where: short stacking energy: -98.637 Base-Backbone interact. energy: -0.139 local terms energy: -135.742461 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -351.558765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.558765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688068 (E_RNA) where: Base-Base interactions energy: -230.038 where: short stacking energy: -99.733 Base-Backbone interact. energy: -0.229 local terms energy: -121.421987 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.129 (S_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: -359.311661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.311661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.890376 (E_RNA) where: Base-Base interactions energy: -229.562 where: short stacking energy: -101.791 Base-Backbone interact. energy: -0.223 local terms energy: -130.106005 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -334.016060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.016060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.353806 (E_RNA) where: Base-Base interactions energy: -215.679 where: short stacking energy: -90.872 Base-Backbone interact. energy: -0.944 local terms energy: -117.730559 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -333.562451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.562451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.788047 (E_RNA) where: Base-Base interactions energy: -216.608 where: short stacking energy: -95.502 Base-Backbone interact. energy: -2.158 local terms energy: -115.021949 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -318.699815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.699815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.777917 (E_RNA) where: Base-Base interactions energy: -207.420 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.151 local terms energy: -111.207288 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.078 (S_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: 197 Temperature: 1.250000 Total energy: -321.032125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.032125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.839051 (E_RNA) where: Base-Base interactions energy: -209.062 where: short stacking energy: -88.263 Base-Backbone interact. energy: 0.699 local terms energy: -113.475369 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.807 (S_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: 197 Temperature: 1.300000 Total energy: -318.399569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.399569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.795660 (E_RNA) where: Base-Base interactions energy: -200.962 where: short stacking energy: -82.389 Base-Backbone interact. energy: -0.340 local terms energy: -117.494354 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.396 (S_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: 197 Temperature: 1.350000 Total energy: -299.484163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.484163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.711441 (E_RNA) where: Base-Base interactions energy: -198.986 where: short stacking energy: -81.872 Base-Backbone interact. energy: -0.250 local terms energy: -100.475199 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -368.753101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.753101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.041108 (E_RNA) where: Base-Base interactions energy: -227.864 where: short stacking energy: -101.539 Base-Backbone interact. energy: -0.948 local terms energy: -140.228943 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.288 (S_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: 198 Temperature: 0.950000 Total energy: -362.905510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.905510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.000196 (E_RNA) where: Base-Base interactions energy: -227.824 where: short stacking energy: -96.237 Base-Backbone interact. energy: -0.669 local terms energy: -134.506826 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -362.735729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.735729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.754765 (E_RNA) where: Base-Base interactions energy: -226.648 where: short stacking energy: -102.351 Base-Backbone interact. energy: -0.096 local terms energy: -136.010458 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -342.876789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.876789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.963588 (E_RNA) where: Base-Base interactions energy: -228.136 where: short stacking energy: -99.390 Base-Backbone interact. energy: 1.411 local terms energy: -116.239235 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -331.679720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.679720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.730828 (E_RNA) where: Base-Base interactions energy: -214.143 where: short stacking energy: -87.192 Base-Backbone interact. energy: -0.147 local terms energy: -117.441309 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 0.051 (S_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: 198 Temperature: 1.150000 Total energy: -334.788353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.788353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.026436 (E_RNA) where: Base-Base interactions energy: -217.109 where: short stacking energy: -90.670 Base-Backbone interact. energy: -0.333 local terms energy: -117.584134 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.238 (S_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: 198 Temperature: 1.200000 Total energy: -330.598802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.598802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.691736 (E_RNA) where: Base-Base interactions energy: -218.425 where: short stacking energy: -89.364 Base-Backbone interact. energy: 0.189 local terms energy: -112.455434 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.093 (S_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: 198 Temperature: 1.250000 Total energy: -317.387390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.387390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.464834 (E_RNA) where: Base-Base interactions energy: -215.907 where: short stacking energy: -90.578 Base-Backbone interact. energy: -0.067 local terms energy: -101.490906 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.077 (S_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: 198 Temperature: 1.300000 Total energy: -315.679017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.679017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.742006 (E_RNA) where: Base-Base interactions energy: -197.412 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.011 local terms energy: -118.318169 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -298.857815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.857815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.942036 (E_RNA) where: Base-Base interactions energy: -202.641 where: short stacking energy: -82.226 Base-Backbone interact. energy: -0.238 local terms energy: -96.063882 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -383.390879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.390879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.453701 (E_RNA) where: Base-Base interactions energy: -239.404 where: short stacking energy: -108.179 Base-Backbone interact. energy: -0.482 local terms energy: -143.567658 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -376.262641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.262641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.303845 (E_RNA) where: Base-Base interactions energy: -235.042 where: short stacking energy: -99.197 Base-Backbone interact. energy: -1.151 local terms energy: -140.111327 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -363.179111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.179111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.203425 (E_RNA) where: Base-Base interactions energy: -226.226 where: short stacking energy: -94.104 Base-Backbone interact. energy: 0.042 local terms energy: -137.019099 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -349.387382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.387382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.650049 (E_RNA) where: Base-Base interactions energy: -225.679 where: short stacking energy: -104.671 Base-Backbone interact. energy: 0.087 local terms energy: -124.057682 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -347.696405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.696405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.205172 (E_RNA) where: Base-Base interactions energy: -222.253 where: short stacking energy: -102.288 Base-Backbone interact. energy: 0.063 local terms energy: -126.015130 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.509 (S_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: 199 Temperature: 1.150000 Total energy: -336.787722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.787722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.943632 (E_RNA) where: Base-Base interactions energy: -218.828 where: short stacking energy: -94.391 Base-Backbone interact. energy: -0.259 local terms energy: -117.857065 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -321.577632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.577632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.577632 (E_RNA) where: Base-Base interactions energy: -200.183 where: short stacking energy: -75.916 Base-Backbone interact. energy: -1.042 local terms energy: -120.352062 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -22.255 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -310.996793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.996793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.101583 (E_RNA) where: Base-Base interactions energy: -203.707 where: short stacking energy: -82.824 Base-Backbone interact. energy: -0.387 local terms energy: -107.007985 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.105 (S_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: 199 Temperature: 1.300000 Total energy: -320.368016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.368016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.491063 (E_RNA) where: Base-Base interactions energy: -200.555 where: short stacking energy: -88.021 Base-Backbone interact. energy: -0.252 local terms energy: -119.684503 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.123 (S_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: 199 Temperature: 1.350000 Total energy: -305.097297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.097297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.477892 (E_RNA) where: Base-Base interactions energy: -195.629 where: short stacking energy: -75.271 Base-Backbone interact. energy: -1.266 local terms energy: -108.583296 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -372.425498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.425498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.576237 (E_RNA) where: Base-Base interactions energy: -246.380 where: short stacking energy: -114.953 Base-Backbone interact. energy: -0.721 local terms energy: -125.475370 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -365.665815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.665815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.727117 (E_RNA) where: Base-Base interactions energy: -230.215 where: short stacking energy: -102.284 Base-Backbone interact. energy: -0.313 local terms energy: -135.199056 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -360.989659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.989659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.192276 (E_RNA) where: Base-Base interactions energy: -225.928 where: short stacking energy: -99.544 Base-Backbone interact. energy: -1.639 local terms energy: -133.625445 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -342.909975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.909975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.999281 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -97.947 Base-Backbone interact. energy: -0.351 local terms energy: -116.489686 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.089 (S_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: 200 Temperature: 1.100000 Total energy: -341.792789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.792789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.947248 (E_RNA) where: Base-Base interactions energy: -225.873 where: short stacking energy: -87.689 Base-Backbone interact. energy: -0.157 local terms energy: -115.917203 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -330.757816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.757816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.270236 (E_RNA) where: Base-Base interactions energy: -208.885 where: short stacking energy: -88.019 Base-Backbone interact. energy: -1.758 local terms energy: -120.626690 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -329.524270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.524270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.853261 (E_RNA) where: Base-Base interactions energy: -215.462 where: short stacking energy: -94.634 Base-Backbone interact. energy: -0.269 local terms energy: -114.122940 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -321.371618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.371618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.412220 (E_RNA) where: Base-Base interactions energy: -211.941 where: short stacking energy: -86.677 Base-Backbone interact. energy: 0.732 local terms energy: -110.202900 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -303.898605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.898605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.026619 (E_RNA) where: Base-Base interactions energy: -194.800 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.465 local terms energy: -108.761875 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -297.104187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.104187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.266737 (E_RNA) where: Base-Base interactions energy: -194.242 where: short stacking energy: -79.907 Base-Backbone interact. energy: -0.661 local terms energy: -102.364449 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -381.608474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.608474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.636503 (E_RNA) where: Base-Base interactions energy: -234.863 where: short stacking energy: -107.939 Base-Backbone interact. energy: -1.238 local terms energy: -145.535705 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.028 (S_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: 201 Temperature: 0.950000 Total energy: -362.519988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.519988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.629529 (E_RNA) where: Base-Base interactions energy: -229.835 where: short stacking energy: -103.273 Base-Backbone interact. energy: 0.774 local terms energy: -133.567927 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -364.495650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.495650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.701867 (E_RNA) where: Base-Base interactions energy: -237.112 where: short stacking energy: -103.320 Base-Backbone interact. energy: -1.539 local terms energy: -126.051055 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -344.571711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.571711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.588705 (E_RNA) where: Base-Base interactions energy: -226.234 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.113 local terms energy: -118.242581 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -330.168947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.168947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.296731 (E_RNA) where: Base-Base interactions energy: -211.345 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.241 local terms energy: -118.710663 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -328.514555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.514555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.595958 (E_RNA) where: Base-Base interactions energy: -215.318 where: short stacking energy: -83.863 Base-Backbone interact. energy: -0.100 local terms energy: -113.177718 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -325.321352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.321352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.552730 (E_RNA) where: Base-Base interactions energy: -204.426 where: short stacking energy: -85.563 Base-Backbone interact. energy: -0.051 local terms energy: -121.075087 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.231 (S_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: 201 Temperature: 1.250000 Total energy: -321.809830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.809830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.870925 (E_RNA) where: Base-Base interactions energy: -208.852 where: short stacking energy: -87.295 Base-Backbone interact. energy: -0.735 local terms energy: -112.283161 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -306.743468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.743468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.314736 (E_RNA) where: Base-Base interactions energy: -193.861 where: short stacking energy: -78.301 Base-Backbone interact. energy: -0.246 local terms energy: -113.207712 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -301.212374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.212374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.893504 (E_RNA) where: Base-Base interactions energy: -200.080 where: short stacking energy: -81.077 Base-Backbone interact. energy: 4.328 local terms energy: -106.141962 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -355.176357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.176357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.422115 (E_RNA) where: Base-Base interactions energy: -217.962 where: short stacking energy: -91.199 Base-Backbone interact. energy: -1.799 local terms energy: -135.661063 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.246 (S_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: 202 Temperature: 0.950000 Total energy: -362.315434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.315434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.342055 (E_RNA) where: Base-Base interactions energy: -232.492 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.147 local terms energy: -129.702920 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -366.134566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.134566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.180491 (E_RNA) where: Base-Base interactions energy: -240.062 where: short stacking energy: -98.591 Base-Backbone interact. energy: -0.734 local terms energy: -125.384210 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.046 (S_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: 202 Temperature: 1.050000 Total energy: -353.867009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.867009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.911677 (E_RNA) where: Base-Base interactions energy: -230.656 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.373 local terms energy: -122.883230 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -330.477549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.477549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.557771 (E_RNA) where: Base-Base interactions energy: -216.750 where: short stacking energy: -95.143 Base-Backbone interact. energy: -1.016 local terms energy: -112.791675 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -330.783392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.783392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.938123 (E_RNA) where: Base-Base interactions energy: -216.841 where: short stacking energy: -85.592 Base-Backbone interact. energy: 0.555 local terms energy: -114.652337 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -322.366991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.366991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.624162 (E_RNA) where: Base-Base interactions energy: -213.059 where: short stacking energy: -93.435 Base-Backbone interact. energy: -1.145 local terms energy: -108.419763 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -333.964929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.964929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.623782 (E_RNA) where: Base-Base interactions energy: -213.263 where: short stacking energy: -97.854 Base-Backbone interact. energy: -0.426 local terms energy: -120.935572 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.659 (S_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: 202 Temperature: 1.300000 Total energy: -313.291891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.291891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.601092 (E_RNA) where: Base-Base interactions energy: -200.438 where: short stacking energy: -80.710 Base-Backbone interact. energy: -0.064 local terms energy: -113.099241 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -297.512333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.512333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.873353 (E_RNA) where: Base-Base interactions energy: -195.777 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.074 local terms energy: -102.023303 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -379.475854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.475854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.751370 (E_RNA) where: Base-Base interactions energy: -242.302 where: short stacking energy: -108.974 Base-Backbone interact. energy: -1.498 local terms energy: -135.951888 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -359.235096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.235096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.309417 (E_RNA) where: Base-Base interactions energy: -234.830 where: short stacking energy: -99.467 Base-Backbone interact. energy: -1.262 local terms energy: -123.217495 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.074 (S_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: 203 Temperature: 1.000000 Total energy: -357.393681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.393681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.493761 (E_RNA) where: Base-Base interactions energy: -228.176 where: short stacking energy: -103.200 Base-Backbone interact. energy: -0.886 local terms energy: -128.431501 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -344.204054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.204054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.277335 (E_RNA) where: Base-Base interactions energy: -219.135 where: short stacking energy: -84.369 Base-Backbone interact. energy: -0.138 local terms energy: -125.004696 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -339.377447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.377447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.534289 (E_RNA) where: Base-Base interactions energy: -230.071 where: short stacking energy: -94.469 Base-Backbone interact. energy: -0.286 local terms energy: -109.177536 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -331.174540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.174540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.174540 (E_RNA) where: Base-Base interactions energy: -212.744 where: short stacking energy: -89.855 Base-Backbone interact. energy: -0.073 local terms energy: -118.357826 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -332.290242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.290242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.524388 (E_RNA) where: Base-Base interactions energy: -210.602 where: short stacking energy: -87.670 Base-Backbone interact. energy: -0.885 local terms energy: -121.037147 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.234 (S_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: 203 Temperature: 1.250000 Total energy: -323.225884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.225884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.418789 (E_RNA) where: Base-Base interactions energy: -220.817 where: short stacking energy: -90.732 Base-Backbone interact. energy: -0.814 local terms energy: -101.787160 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -313.357079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.357079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.438658 (E_RNA) where: Base-Base interactions energy: -205.764 where: short stacking energy: -83.331 Base-Backbone interact. energy: -0.139 local terms energy: -107.535456 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.082 (S_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: 203 Temperature: 1.350000 Total energy: -300.986895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.986895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.128557 (E_RNA) where: Base-Base interactions energy: -203.683 where: short stacking energy: -80.301 Base-Backbone interact. energy: 0.046 local terms energy: -97.492081 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -387.240128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.240128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.309577 (E_RNA) where: Base-Base interactions energy: -256.574 where: short stacking energy: -120.301 Base-Backbone interact. energy: -2.150 local terms energy: -128.585918 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.069 (S_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: 204 Temperature: 0.950000 Total energy: -367.478500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.478500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.614129 (E_RNA) where: Base-Base interactions energy: -236.040 where: short stacking energy: -109.124 Base-Backbone interact. energy: -0.143 local terms energy: -131.431272 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.136 (S_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: 204 Temperature: 1.000000 Total energy: -352.786620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.786620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.865974 (E_RNA) where: Base-Base interactions energy: -231.147 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.130 local terms energy: -121.589657 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -348.423798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.423798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.770357 (E_RNA) where: Base-Base interactions energy: -216.455 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.606 local terms energy: -131.709198 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -331.223834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.223834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.656762 (E_RNA) where: Base-Base interactions energy: -221.980 where: short stacking energy: -89.168 Base-Backbone interact. energy: 0.248 local terms energy: -109.924460 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.433 (S_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: -323.933308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.933308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.360820 (E_RNA) where: Base-Base interactions energy: -213.187 where: short stacking energy: -90.561 Base-Backbone interact. energy: -0.701 local terms energy: -110.473715 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -324.605978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.605978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.740128 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -84.627 Base-Backbone interact. energy: 0.986 local terms energy: -120.729366 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -315.743715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.743715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.979384 (E_RNA) where: Base-Base interactions energy: -202.243 where: short stacking energy: -84.069 Base-Backbone interact. energy: -0.180 local terms energy: -113.556875 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -322.803341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.803341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.015774 (E_RNA) where: Base-Base interactions energy: -210.331 where: short stacking energy: -96.231 Base-Backbone interact. energy: -0.003 local terms energy: -112.681751 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -313.681212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.681212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.751223 (E_RNA) where: Base-Base interactions energy: -199.556 where: short stacking energy: -76.233 Base-Backbone interact. energy: -0.417 local terms energy: -113.778492 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -372.998064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.998064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.088119 (E_RNA) where: Base-Base interactions energy: -240.036 where: short stacking energy: -110.323 Base-Backbone interact. energy: 0.818 local terms energy: -133.870367 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -372.487223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.487223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.592646 (E_RNA) where: Base-Base interactions energy: -237.027 where: short stacking energy: -103.235 Base-Backbone interact. energy: -2.951 local terms energy: -132.614557 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -349.329927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.329927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.377544 (E_RNA) where: Base-Base interactions energy: -230.059 where: short stacking energy: -97.817 Base-Backbone interact. energy: -0.269 local terms energy: -119.049253 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -356.843896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.843896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.009100 (E_RNA) where: Base-Base interactions energy: -229.184 where: short stacking energy: -105.886 Base-Backbone interact. energy: -0.171 local terms energy: -127.653912 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -330.693384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.693384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.849233 (E_RNA) where: Base-Base interactions energy: -210.988 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.177 local terms energy: -119.683587 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -335.990326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.990326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.106277 (E_RNA) where: Base-Base interactions energy: -212.971 where: short stacking energy: -96.468 Base-Backbone interact. energy: -0.730 local terms energy: -122.405671 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -325.099055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.099055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.229726 (E_RNA) where: Base-Base interactions energy: -213.588 where: short stacking energy: -86.815 Base-Backbone interact. energy: -0.006 local terms energy: -111.635442 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -325.251164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.251164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.285145 (E_RNA) where: Base-Base interactions energy: -216.349 where: short stacking energy: -92.493 Base-Backbone interact. energy: -0.122 local terms energy: -108.813327 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.034 (S_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: 205 Temperature: 1.300000 Total energy: -311.071665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.071665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.151602 (E_RNA) where: Base-Base interactions energy: -204.884 where: short stacking energy: -82.093 Base-Backbone interact. energy: -0.021 local terms energy: -106.247403 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.080 (S_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: 205 Temperature: 1.350000 Total energy: -321.756848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.756848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.930345 (E_RNA) where: Base-Base interactions energy: -203.097 where: short stacking energy: -84.523 Base-Backbone interact. energy: -1.377 local terms energy: -117.456784 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -371.359554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.359554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.363760 (E_RNA) where: Base-Base interactions energy: -245.349 where: short stacking energy: -107.733 Base-Backbone interact. energy: -1.070 local terms energy: -124.945216 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -365.645956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.645956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.807929 (E_RNA) where: Base-Base interactions energy: -239.142 where: short stacking energy: -111.190 Base-Backbone interact. energy: -0.654 local terms energy: -126.012182 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.162 (S_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: 206 Temperature: 1.000000 Total energy: -350.102956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.102956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.262534 (E_RNA) where: Base-Base interactions energy: -222.725 where: short stacking energy: -99.034 Base-Backbone interact. energy: -0.076 local terms energy: -127.461286 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.160 (S_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: 206 Temperature: 1.050000 Total energy: -347.160404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.160404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.345640 (E_RNA) where: Base-Base interactions energy: -220.392 where: short stacking energy: -94.074 Base-Backbone interact. energy: -0.850 local terms energy: -126.102955 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -337.647613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.647613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.706411 (E_RNA) where: Base-Base interactions energy: -215.534 where: short stacking energy: -89.203 Base-Backbone interact. energy: -0.116 local terms energy: -122.055573 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -330.466415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.466415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.506101 (E_RNA) where: Base-Base interactions energy: -221.656 where: short stacking energy: -92.208 Base-Backbone interact. energy: -0.463 local terms energy: -108.387279 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.040 (S_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: 206 Temperature: 1.200000 Total energy: -328.278009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.278009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.676989 (E_RNA) where: Base-Base interactions energy: -218.644 where: short stacking energy: -86.815 Base-Backbone interact. energy: 0.422 local terms energy: -110.455371 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.399 (S_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: 206 Temperature: 1.250000 Total energy: -325.551452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.551452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.701141 (E_RNA) where: Base-Base interactions energy: -212.001 where: short stacking energy: -96.601 Base-Backbone interact. energy: -1.274 local terms energy: -112.426218 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -313.772235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.772235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.859746 (E_RNA) where: Base-Base interactions energy: -205.470 where: short stacking energy: -84.253 Base-Backbone interact. energy: -2.274 local terms energy: -106.115577 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.088 (S_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: 206 Temperature: 1.350000 Total energy: -302.191485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.191485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.320422 (E_RNA) where: Base-Base interactions energy: -195.698 where: short stacking energy: -79.437 Base-Backbone interact. energy: -0.124 local terms energy: -106.499007 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -363.447580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.447580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.758549 (E_RNA) where: Base-Base interactions energy: -224.613 where: short stacking energy: -96.293 Base-Backbone interact. energy: -2.044 local terms energy: -137.101069 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -365.498285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.498285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.596852 (E_RNA) where: Base-Base interactions energy: -240.095 where: short stacking energy: -110.706 Base-Backbone interact. energy: 0.341 local terms energy: -125.843385 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -349.040508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.040508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.053772 (E_RNA) where: Base-Base interactions energy: -223.411 where: short stacking energy: -92.104 Base-Backbone interact. energy: -0.606 local terms energy: -125.037279 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -343.217529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.217529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.439878 (E_RNA) where: Base-Base interactions energy: -214.260 where: short stacking energy: -102.023 Base-Backbone interact. energy: -0.932 local terms energy: -128.247990 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -353.436956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.436956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.624668 (E_RNA) where: Base-Base interactions energy: -225.254 where: short stacking energy: -99.009 Base-Backbone interact. energy: -1.819 local terms energy: -126.552256 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -329.220217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.220217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.574633 (E_RNA) where: Base-Base interactions energy: -213.612 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.389 local terms energy: -115.573385 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.354 (S_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: 207 Temperature: 1.200000 Total energy: -324.610965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.610965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.847152 (E_RNA) where: Base-Base interactions energy: -207.216 where: short stacking energy: -84.572 Base-Backbone interact. energy: -0.323 local terms energy: -117.307485 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -329.733033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.733033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.826804 (E_RNA) where: Base-Base interactions energy: -214.520 where: short stacking energy: -88.548 Base-Backbone interact. energy: -0.663 local terms energy: -114.643775 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.094 (S_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: 207 Temperature: 1.300000 Total energy: -318.158227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.158227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.628259 (E_RNA) where: Base-Base interactions energy: -211.554 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.509 local terms energy: -106.565071 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.470 (S_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: 207 Temperature: 1.350000 Total energy: -309.262521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.262521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.698053 (E_RNA) where: Base-Base interactions energy: -207.379 where: short stacking energy: -85.656 Base-Backbone interact. energy: -0.381 local terms energy: -101.937991 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -379.529033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.529033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.708957 (E_RNA) where: Base-Base interactions energy: -240.820 where: short stacking energy: -106.839 Base-Backbone interact. energy: -1.350 local terms energy: -137.539386 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.180 (S_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: 208 Temperature: 0.950000 Total energy: -356.774848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.774848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.806036 (E_RNA) where: Base-Base interactions energy: -222.943 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.577 local terms energy: -133.285275 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -356.472645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.472645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.612837 (E_RNA) where: Base-Base interactions energy: -222.729 where: short stacking energy: -95.247 Base-Backbone interact. energy: -0.486 local terms energy: -133.397666 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.140 (S_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: 208 Temperature: 1.050000 Total energy: -338.570658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.570658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.933299 (E_RNA) where: Base-Base interactions energy: -216.015 where: short stacking energy: -92.198 Base-Backbone interact. energy: -0.390 local terms energy: -122.528565 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -351.966516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.966516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.994516 (E_RNA) where: Base-Base interactions energy: -227.409 where: short stacking energy: -93.086 Base-Backbone interact. energy: -1.425 local terms energy: -123.161152 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -328.902601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.902601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.223719 (E_RNA) where: Base-Base interactions energy: -214.958 where: short stacking energy: -85.960 Base-Backbone interact. energy: 0.410 local terms energy: -114.676079 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -316.279182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.279182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.545228 (E_RNA) where: Base-Base interactions energy: -202.930 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.218 local terms energy: -113.397383 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -318.578265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.578265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.741545 (E_RNA) where: Base-Base interactions energy: -201.736 where: short stacking energy: -82.366 Base-Backbone interact. energy: -0.599 local terms energy: -116.407031 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -315.323565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.323565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.638958 (E_RNA) where: Base-Base interactions energy: -198.259 where: short stacking energy: -82.075 Base-Backbone interact. energy: 0.540 local terms energy: -117.920070 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -297.513967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.513967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.232148 (E_RNA) where: Base-Base interactions energy: -196.735 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.303 local terms energy: -101.193570 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.718 (S_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: 209 Temperature: 0.900000 Total energy: -385.232320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.232320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.277448 (E_RNA) where: Base-Base interactions energy: -243.926 where: short stacking energy: -115.526 Base-Backbone interact. energy: -0.160 local terms energy: -141.190805 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -356.316088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.316088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.737783 (E_RNA) where: Base-Base interactions energy: -230.783 where: short stacking energy: -110.931 Base-Backbone interact. energy: -0.716 local terms energy: -125.238592 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -342.488753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.488753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.822558 (E_RNA) where: Base-Base interactions energy: -216.211 where: short stacking energy: -92.699 Base-Backbone interact. energy: 1.797 local terms energy: -128.408687 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.334 (S_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: 209 Temperature: 1.050000 Total energy: -347.953131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.953131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.022076 (E_RNA) where: Base-Base interactions energy: -222.409 where: short stacking energy: -98.828 Base-Backbone interact. energy: -0.058 local terms energy: -125.554680 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -345.167802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.167802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.435658 (E_RNA) where: Base-Base interactions energy: -216.466 where: short stacking energy: -92.456 Base-Backbone interact. energy: 1.382 local terms energy: -130.351500 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -326.288965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.288965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.730503 (E_RNA) where: Base-Base interactions energy: -203.452 where: short stacking energy: -84.306 Base-Backbone interact. energy: -0.429 local terms energy: -122.849467 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -336.021010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.021010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.201367 (E_RNA) where: Base-Base interactions energy: -227.727 where: short stacking energy: -105.964 Base-Backbone interact. energy: -0.874 local terms energy: -107.600257 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -319.326709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.326709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.644381 (E_RNA) where: Base-Base interactions energy: -208.398 where: short stacking energy: -87.196 Base-Backbone interact. energy: -0.730 local terms energy: -110.517077 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -304.521247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.521247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.584204 (E_RNA) where: Base-Base interactions energy: -210.561 where: short stacking energy: -80.637 Base-Backbone interact. energy: 2.178 local terms energy: -96.201682 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -305.968094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.968094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.198008 (E_RNA) where: Base-Base interactions energy: -200.665 where: short stacking energy: -79.536 Base-Backbone interact. energy: -0.807 local terms energy: -104.725683 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.230 (S_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: 210 Temperature: 0.900000 Total energy: -379.234911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.234911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.313691 (E_RNA) where: Base-Base interactions energy: -234.473 where: short stacking energy: -111.931 Base-Backbone interact. energy: -0.872 local terms energy: -143.968110 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.079 (S_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: 210 Temperature: 0.950000 Total energy: -366.565130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.565130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.583034 (E_RNA) where: Base-Base interactions energy: -239.714 where: short stacking energy: -102.479 Base-Backbone interact. energy: -0.911 local terms energy: -125.958090 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -358.987342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.987342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.009092 (E_RNA) where: Base-Base interactions energy: -226.751 where: short stacking energy: -93.478 Base-Backbone interact. energy: -1.369 local terms energy: -130.888362 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -358.524601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.524601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.610242 (E_RNA) where: Base-Base interactions energy: -233.470 where: short stacking energy: -105.658 Base-Backbone interact. energy: -0.586 local terms energy: -124.554472 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -339.435315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.435315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.556541 (E_RNA) where: Base-Base interactions energy: -220.979 where: short stacking energy: -89.244 Base-Backbone interact. energy: 0.508 local terms energy: -119.085114 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -331.332171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.332171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.461907 (E_RNA) where: Base-Base interactions energy: -220.222 where: short stacking energy: -92.013 Base-Backbone interact. energy: -0.570 local terms energy: -110.669966 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.130 (S_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: 210 Temperature: 1.200000 Total energy: -328.259994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.259994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.835005 (E_RNA) where: Base-Base interactions energy: -211.760 where: short stacking energy: -93.237 Base-Backbone interact. energy: 0.626 local terms energy: -117.701586 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.575 (S_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: 210 Temperature: 1.250000 Total energy: -330.501244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.501244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.978717 (E_RNA) where: Base-Base interactions energy: -212.580 where: short stacking energy: -94.293 Base-Backbone interact. energy: -0.395 local terms energy: -118.004330 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -316.377486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.377486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.563864 (E_RNA) where: Base-Base interactions energy: -204.864 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.204 local terms energy: -111.496025 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -307.303636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.303636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.371372 (E_RNA) where: Base-Base interactions energy: -204.757 where: short stacking energy: -91.771 Base-Backbone interact. energy: -0.288 local terms energy: -102.326696 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -390.217126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.217126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.393198 (E_RNA) where: Base-Base interactions energy: -251.953 where: short stacking energy: -114.442 Base-Backbone interact. energy: -0.105 local terms energy: -138.334749 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -367.399718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.399718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.469128 (E_RNA) where: Base-Base interactions energy: -224.644 where: short stacking energy: -91.239 Base-Backbone interact. energy: -0.763 local terms energy: -142.062429 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -351.734851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.734851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.892583 (E_RNA) where: Base-Base interactions energy: -218.854 where: short stacking energy: -94.441 Base-Backbone interact. energy: -0.143 local terms energy: -132.896010 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -337.679216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.679216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.681507 (E_RNA) where: Base-Base interactions energy: -216.497 where: short stacking energy: -86.823 Base-Backbone interact. energy: -0.715 local terms energy: -120.470251 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.002 (S_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: 211 Temperature: 1.100000 Total energy: -340.997786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.997786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.187024 (E_RNA) where: Base-Base interactions energy: -217.160 where: short stacking energy: -98.394 Base-Backbone interact. energy: -0.064 local terms energy: -123.962849 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -337.474149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.474149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.534602 (E_RNA) where: Base-Base interactions energy: -215.669 where: short stacking energy: -90.917 Base-Backbone interact. energy: -1.883 local terms energy: -119.981987 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -324.552006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.552006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.651781 (E_RNA) where: Base-Base interactions energy: -207.665 where: short stacking energy: -87.972 Base-Backbone interact. energy: -0.155 local terms energy: -116.832059 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -307.610618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.610618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.737114 (E_RNA) where: Base-Base interactions energy: -195.904 where: short stacking energy: -83.395 Base-Backbone interact. energy: 2.232 local terms energy: -114.065190 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -310.799112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.799112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.027988 (E_RNA) where: Base-Base interactions energy: -205.395 where: short stacking energy: -85.425 Base-Backbone interact. energy: 0.751 local terms energy: -106.383564 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.229 (S_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: 211 Temperature: 1.350000 Total energy: -303.853411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.853411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.100291 (E_RNA) where: Base-Base interactions energy: -203.419 where: short stacking energy: -77.802 Base-Backbone interact. energy: -0.398 local terms energy: -100.283764 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -381.641643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.641643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.732385 (E_RNA) where: Base-Base interactions energy: -244.385 where: short stacking energy: -112.829 Base-Backbone interact. energy: -0.144 local terms energy: -137.202814 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.091 (S_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: 212 Temperature: 0.950000 Total energy: -364.315797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.315797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.504234 (E_RNA) where: Base-Base interactions energy: -222.872 where: short stacking energy: -93.746 Base-Backbone interact. energy: 0.879 local terms energy: -142.511076 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -352.135665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.135665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.509592 (E_RNA) where: Base-Base interactions energy: -229.329 where: short stacking energy: -100.385 Base-Backbone interact. energy: -0.094 local terms energy: -123.086793 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -349.408138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.408138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.825295 (E_RNA) where: Base-Base interactions energy: -223.082 where: short stacking energy: -89.613 Base-Backbone interact. energy: 0.956 local terms energy: -127.699338 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -344.113784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.113784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.469711 (E_RNA) where: Base-Base interactions energy: -214.416 where: short stacking energy: -90.517 Base-Backbone interact. energy: -0.215 local terms energy: -129.838722 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -327.647516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.647516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.735719 (E_RNA) where: Base-Base interactions energy: -212.508 where: short stacking energy: -87.192 Base-Backbone interact. energy: -0.120 local terms energy: -115.106822 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -318.045590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.045590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.944735 (E_RNA) where: Base-Base interactions energy: -207.829 where: short stacking energy: -89.140 Base-Backbone interact. energy: -1.784 local terms energy: -109.331217 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -307.602084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.602084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.861603 (E_RNA) where: Base-Base interactions energy: -193.780 where: short stacking energy: -79.347 Base-Backbone interact. energy: -0.279 local terms energy: -113.802941 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.260 (S_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: 212 Temperature: 1.300000 Total energy: -323.860213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.860213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199686 (E_RNA) where: Base-Base interactions energy: -206.485 where: short stacking energy: -85.565 Base-Backbone interact. energy: -1.509 local terms energy: -116.206385 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -303.380573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.380573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.549501 (E_RNA) where: Base-Base interactions energy: -190.124 where: short stacking energy: -88.070 Base-Backbone interact. energy: -0.021 local terms energy: -113.404449 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. 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: -371.008721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.008721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.037815 (E_RNA) where: Base-Base interactions energy: -241.723 where: short stacking energy: -117.016 Base-Backbone interact. energy: 0.995 local terms energy: -130.310358 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -359.383781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.383781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.620837 (E_RNA) where: Base-Base interactions energy: -228.884 where: short stacking energy: -99.217 Base-Backbone interact. energy: -0.326 local terms energy: -130.410642 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.237 (S_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: 213 Temperature: 1.000000 Total energy: -356.721664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.721664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.780706 (E_RNA) where: Base-Base interactions energy: -226.837 where: short stacking energy: -99.470 Base-Backbone interact. energy: -0.178 local terms energy: -129.764949 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.059 (S_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: 213 Temperature: 1.050000 Total energy: -351.287323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.287323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.396602 (E_RNA) where: Base-Base interactions energy: -226.651 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.668 local terms energy: -124.077385 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.109 (S_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: -338.804889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.804889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.500632 (E_RNA) where: Base-Base interactions energy: -223.317 where: short stacking energy: -88.693 Base-Backbone interact. energy: 0.569 local terms energy: -116.753021 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -337.079497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.079497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.288925 (E_RNA) where: Base-Base interactions energy: -218.907 where: short stacking energy: -98.840 Base-Backbone interact. energy: -0.382 local terms energy: -117.999797 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.209 (S_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: 213 Temperature: 1.200000 Total energy: -327.620550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.620550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.727640 (E_RNA) where: Base-Base interactions energy: -204.778 where: short stacking energy: -85.343 Base-Backbone interact. energy: 0.505 local terms energy: -123.454866 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.107 (S_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: 213 Temperature: 1.250000 Total energy: -322.421242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.421242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.584387 (E_RNA) where: Base-Base interactions energy: -214.521 where: short stacking energy: -94.829 Base-Backbone interact. energy: 0.859 local terms energy: -108.921627 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -317.968955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.968955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.610715 (E_RNA) where: Base-Base interactions energy: -207.212 where: short stacking energy: -82.872 Base-Backbone interact. energy: -1.782 local terms energy: -109.616832 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -307.131101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.131101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.828167 (E_RNA) where: Base-Base interactions energy: -201.996 where: short stacking energy: -78.718 Base-Backbone interact. energy: 1.003 local terms energy: -106.835339 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -361.355684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.355684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.594413 (E_RNA) where: Base-Base interactions energy: -228.748 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.070 local terms energy: -132.776598 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -368.077280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.077280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.330876 (E_RNA) where: Base-Base interactions energy: -232.936 where: short stacking energy: -103.811 Base-Backbone interact. energy: -1.158 local terms energy: -134.236993 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -355.320933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.320933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.858193 (E_RNA) where: Base-Base interactions energy: -235.190 where: short stacking energy: -109.085 Base-Backbone interact. energy: -0.451 local terms energy: -120.216349 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.537 (S_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: 214 Temperature: 1.050000 Total energy: -347.150323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.150323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.151739 (E_RNA) where: Base-Base interactions energy: -223.862 where: short stacking energy: -92.406 Base-Backbone interact. energy: -1.324 local terms energy: -121.965113 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.001 (S_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: -335.785297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.785297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.870404 (E_RNA) where: Base-Base interactions energy: -218.934 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.338 local terms energy: -116.598602 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -338.524618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.524618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.673832 (E_RNA) where: Base-Base interactions energy: -213.907 where: short stacking energy: -91.862 Base-Backbone interact. energy: -0.523 local terms energy: -124.244183 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.149 (S_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: 214 Temperature: 1.200000 Total energy: -336.653094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.653094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.753348 (E_RNA) where: Base-Base interactions energy: -217.458 where: short stacking energy: -93.201 Base-Backbone interact. energy: -1.212 local terms energy: -118.083456 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -307.232542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.232542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.270241 (E_RNA) where: Base-Base interactions energy: -197.753 where: short stacking energy: -75.471 Base-Backbone interact. energy: -0.187 local terms energy: -109.330173 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.038 (S_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: 214 Temperature: 1.300000 Total energy: -321.866298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.866298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.907899 (E_RNA) where: Base-Base interactions energy: -215.264 where: short stacking energy: -92.874 Base-Backbone interact. energy: 0.418 local terms energy: -107.061620 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -307.571862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.571862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.846977 (E_RNA) where: Base-Base interactions energy: -209.350 where: short stacking energy: -86.750 Base-Backbone interact. energy: 0.326 local terms energy: -98.823498 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.275 (S_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: 215 Temperature: 0.900000 Total energy: -372.113535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.113535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.164347 (E_RNA) where: Base-Base interactions energy: -240.073 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.218 local terms energy: -131.873786 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -355.895794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.895794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.010379 (E_RNA) where: Base-Base interactions energy: -235.744 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.811 local terms energy: -119.455717 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -350.097923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.097923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.354304 (E_RNA) where: Base-Base interactions energy: -224.125 where: short stacking energy: -97.533 Base-Backbone interact. energy: 1.784 local terms energy: -128.013501 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -357.715763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.715763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.807998 (E_RNA) where: Base-Base interactions energy: -228.515 where: short stacking energy: -95.603 Base-Backbone interact. energy: -0.209 local terms energy: -129.083991 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -338.428268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.428268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.530739 (E_RNA) where: Base-Base interactions energy: -219.558 where: short stacking energy: -92.297 Base-Backbone interact. energy: -1.391 local terms energy: -117.581833 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.102 (S_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: 215 Temperature: 1.150000 Total energy: -338.386500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.386500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.588684 (E_RNA) where: Base-Base interactions energy: -214.325 where: short stacking energy: -94.664 Base-Backbone interact. energy: 1.979 local terms energy: -126.242396 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -322.489537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.489537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.981603 (E_RNA) where: Base-Base interactions energy: -205.316 where: short stacking energy: -91.114 Base-Backbone interact. energy: -0.661 local terms energy: -117.003971 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.492 (S_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: 215 Temperature: 1.250000 Total energy: -318.540053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.540053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.082832 (E_RNA) where: Base-Base interactions energy: -211.156 where: short stacking energy: -83.056 Base-Backbone interact. energy: 0.747 local terms energy: -108.673787 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.543 (S_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: 215 Temperature: 1.300000 Total energy: -330.098440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.098440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.429403 (E_RNA) where: Base-Base interactions energy: -215.021 where: short stacking energy: -85.521 Base-Backbone interact. energy: 2.376 local terms energy: -117.784348 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -300.235644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.235644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.882903 (E_RNA) where: Base-Base interactions energy: -199.996 where: short stacking energy: -82.401 Base-Backbone interact. energy: 0.707 local terms energy: -101.594475 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -365.765056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.765056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.965571 (E_RNA) where: Base-Base interactions energy: -230.755 where: short stacking energy: -100.288 Base-Backbone interact. energy: -0.325 local terms energy: -134.885884 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -362.089030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.089030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.241716 (E_RNA) where: Base-Base interactions energy: -230.509 where: short stacking energy: -96.533 Base-Backbone interact. energy: -1.392 local terms energy: -130.340886 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.153 (S_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: -355.138797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.138797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.520223 (E_RNA) where: Base-Base interactions energy: -229.106 where: short stacking energy: -100.363 Base-Backbone interact. energy: 0.597 local terms energy: -127.011368 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.381 (S_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: 216 Temperature: 1.050000 Total energy: -344.824771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.824771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.825974 (E_RNA) where: Base-Base interactions energy: -226.384 where: short stacking energy: -99.237 Base-Backbone interact. energy: 2.307 local terms energy: -120.748915 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.001 (S_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: 216 Temperature: 1.100000 Total energy: -336.589042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.589042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.858824 (E_RNA) where: Base-Base interactions energy: -210.933 where: short stacking energy: -84.166 Base-Backbone interact. energy: -2.912 local terms energy: -123.014570 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.270 (S_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: 216 Temperature: 1.150000 Total energy: -329.185334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.185334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.446088 (E_RNA) where: Base-Base interactions energy: -217.772 where: short stacking energy: -85.081 Base-Backbone interact. energy: -0.309 local terms energy: -111.364433 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.261 (S_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: 216 Temperature: 1.200000 Total energy: -316.698491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.698491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.408638 (E_RNA) where: Base-Base interactions energy: -204.175 where: short stacking energy: -85.096 Base-Backbone interact. energy: -0.086 local terms energy: -113.147424 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -320.589833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.589833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.744696 (E_RNA) where: Base-Base interactions energy: -218.859 where: short stacking energy: -93.204 Base-Backbone interact. energy: -0.062 local terms energy: -101.823808 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -322.452049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.452049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.579847 (E_RNA) where: Base-Base interactions energy: -212.368 where: short stacking energy: -87.216 Base-Backbone interact. energy: -0.694 local terms energy: -109.517712 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -301.198427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.198427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.008426 (E_RNA) where: Base-Base interactions energy: -194.803 where: short stacking energy: -79.659 Base-Backbone interact. energy: -0.135 local terms energy: -107.070616 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -375.325975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.325975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.535429 (E_RNA) where: Base-Base interactions energy: -231.755 where: short stacking energy: -104.283 Base-Backbone interact. energy: -0.313 local terms energy: -143.467151 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -365.561275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.561275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.609337 (E_RNA) where: Base-Base interactions energy: -230.436 where: short stacking energy: -101.481 Base-Backbone interact. energy: -1.333 local terms energy: -133.841246 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -356.897570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.897570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.951642 (E_RNA) where: Base-Base interactions energy: -230.114 where: short stacking energy: -99.305 Base-Backbone interact. energy: -0.413 local terms energy: -126.425120 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.054 (S_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: -342.677537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.677537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.911670 (E_RNA) where: Base-Base interactions energy: -212.752 where: short stacking energy: -93.452 Base-Backbone interact. energy: 0.648 local terms energy: -130.807446 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -341.726382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.726382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.086727 (E_RNA) where: Base-Base interactions energy: -221.564 where: short stacking energy: -95.009 Base-Backbone interact. energy: -0.227 local terms energy: -120.295813 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.360 (S_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: 217 Temperature: 1.150000 Total energy: -332.962811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.962811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.023168 (E_RNA) where: Base-Base interactions energy: -211.597 where: short stacking energy: -84.622 Base-Backbone interact. energy: -0.174 local terms energy: -121.252222 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -318.615460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.615460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.247184 (E_RNA) where: Base-Base interactions energy: -203.049 where: short stacking energy: -80.843 Base-Backbone interact. energy: -0.317 local terms energy: -115.881494 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -314.064142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.064142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.400133 (E_RNA) where: Base-Base interactions energy: -200.778 where: short stacking energy: -78.678 Base-Backbone interact. energy: -0.820 local terms energy: -112.802056 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -308.880445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.880445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.038727 (E_RNA) where: Base-Base interactions energy: -199.110 where: short stacking energy: -89.548 Base-Backbone interact. energy: -1.004 local terms energy: -108.924538 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -311.371793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.371793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.627677 (E_RNA) where: Base-Base interactions energy: -191.409 where: short stacking energy: -74.375 Base-Backbone interact. energy: -0.428 local terms energy: -119.790522 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -371.000602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.000602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.035112 (E_RNA) where: Base-Base interactions energy: -234.826 where: short stacking energy: -103.843 Base-Backbone interact. energy: -1.280 local terms energy: -134.929239 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -362.437210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.437210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.614265 (E_RNA) where: Base-Base interactions energy: -232.694 where: short stacking energy: -103.967 Base-Backbone interact. energy: -1.260 local terms energy: -128.660659 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.177 (S_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: 218 Temperature: 1.000000 Total energy: -349.792610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.792610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.875064 (E_RNA) where: Base-Base interactions energy: -226.843 where: short stacking energy: -99.056 Base-Backbone interact. energy: -0.108 local terms energy: -122.923939 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -353.423055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.423055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.666395 (E_RNA) where: Base-Base interactions energy: -226.144 where: short stacking energy: -99.142 Base-Backbone interact. energy: -0.860 local terms energy: -126.663141 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -341.525512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.525512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.597972 (E_RNA) where: Base-Base interactions energy: -222.273 where: short stacking energy: -93.946 Base-Backbone interact. energy: 0.127 local terms energy: -119.451758 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -325.604776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.604776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.652094 (E_RNA) where: Base-Base interactions energy: -211.446 where: short stacking energy: -85.885 Base-Backbone interact. energy: -0.259 local terms energy: -113.946443 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.047 (S_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: 218 Temperature: 1.200000 Total energy: -321.111655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.111655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.330195 (E_RNA) where: Base-Base interactions energy: -208.453 where: short stacking energy: -88.828 Base-Backbone interact. energy: -0.316 local terms energy: -112.561028 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -310.513334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.513334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.733519 (E_RNA) where: Base-Base interactions energy: -197.125 where: short stacking energy: -83.895 Base-Backbone interact. energy: -0.092 local terms energy: -113.516912 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.220 (S_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: 218 Temperature: 1.300000 Total energy: -303.568353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.568353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.878420 (E_RNA) where: Base-Base interactions energy: -190.667 where: short stacking energy: -73.820 Base-Backbone interact. energy: -0.496 local terms energy: -112.715231 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.310 (S_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: 218 Temperature: 1.350000 Total energy: -302.947147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.947147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.050723 (E_RNA) where: Base-Base interactions energy: -211.565 where: short stacking energy: -88.533 Base-Backbone interact. energy: -0.324 local terms energy: -91.161736 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -394.391850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.391850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.909441 (E_RNA) where: Base-Base interactions energy: -246.165 where: short stacking energy: -109.877 Base-Backbone interact. energy: -1.009 local terms energy: -147.735615 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -363.155208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.155208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.171311 (E_RNA) where: Base-Base interactions energy: -233.353 where: short stacking energy: -105.137 Base-Backbone interact. energy: -0.553 local terms energy: -129.265551 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -370.471277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.471277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.513578 (E_RNA) where: Base-Base interactions energy: -216.355 where: short stacking energy: -93.707 Base-Backbone interact. energy: -1.674 local terms energy: -152.484476 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.042 (S_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: 219 Temperature: 1.050000 Total energy: -349.066074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.066074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.718100 (E_RNA) where: Base-Base interactions energy: -217.404 where: short stacking energy: -99.164 Base-Backbone interact. energy: -0.539 local terms energy: -131.774941 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. 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: -335.910039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.910039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.915809 (E_RNA) where: Base-Base interactions energy: -218.257 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.038 local terms energy: -117.620890 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -322.656789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.656789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.053987 (E_RNA) where: Base-Base interactions energy: -206.357 where: short stacking energy: -80.680 Base-Backbone interact. energy: -0.606 local terms energy: -116.091073 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -324.831749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.831749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.571642 (E_RNA) where: Base-Base interactions energy: -210.093 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.218 local terms energy: -117.260158 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -320.913529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.913529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.970252 (E_RNA) where: Base-Base interactions energy: -208.852 where: short stacking energy: -86.132 Base-Backbone interact. energy: -0.815 local terms energy: -111.303078 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -312.237504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.237504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.121245 (E_RNA) where: Base-Base interactions energy: -204.149 where: short stacking energy: -91.799 Base-Backbone interact. energy: -0.088 local terms energy: -108.883546 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -304.843682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.843682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.338991 (E_RNA) where: Base-Base interactions energy: -196.414 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.537 local terms energy: -108.387771 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.495 (S_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: 220 Temperature: 0.900000 Total energy: -380.350620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.350620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.547050 (E_RNA) where: Base-Base interactions energy: -239.808 where: short stacking energy: -108.958 Base-Backbone interact. energy: -3.435 local terms energy: -137.303508 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -373.527338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.527338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.652318 (E_RNA) where: Base-Base interactions energy: -240.802 where: short stacking energy: -107.353 Base-Backbone interact. energy: -2.378 local terms energy: -130.472405 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -358.174814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.174814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.175701 (E_RNA) where: Base-Base interactions energy: -232.976 where: short stacking energy: -100.876 Base-Backbone interact. energy: -0.350 local terms energy: -124.849119 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.001 (S_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: -353.517632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.517632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.575055 (E_RNA) where: Base-Base interactions energy: -221.243 where: short stacking energy: -93.172 Base-Backbone interact. energy: 0.442 local terms energy: -132.774110 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -336.424853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.424853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.702538 (E_RNA) where: Base-Base interactions energy: -227.301 where: short stacking energy: -98.202 Base-Backbone interact. energy: 0.145 local terms energy: -109.546123 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -329.250981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.250981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.316280 (E_RNA) where: Base-Base interactions energy: -217.562 where: short stacking energy: -89.632 Base-Backbone interact. energy: -0.462 local terms energy: -111.292957 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.065 (S_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: 220 Temperature: 1.200000 Total energy: -330.980690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.980690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.249075 (E_RNA) where: Base-Base interactions energy: -215.257 where: short stacking energy: -91.756 Base-Backbone interact. energy: 0.018 local terms energy: -116.009905 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -311.449217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.449217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.903373 (E_RNA) where: Base-Base interactions energy: -205.663 where: short stacking energy: -85.197 Base-Backbone interact. energy: -0.995 local terms energy: -105.245034 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -4.056 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -313.491528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.491528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.987961 (E_RNA) where: Base-Base interactions energy: -197.902 where: short stacking energy: -84.196 Base-Backbone interact. energy: -1.086 local terms energy: -114.999926 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -299.360603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.360603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.379750 (E_RNA) where: Base-Base interactions energy: -195.829 where: short stacking energy: -75.702 Base-Backbone interact. energy: -0.327 local terms energy: -103.224072 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -382.319659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.319659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.369161 (E_RNA) where: Base-Base interactions energy: -236.582 where: short stacking energy: -99.378 Base-Backbone interact. energy: -0.947 local terms energy: -144.840242 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -358.070931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.070931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.113082 (E_RNA) where: Base-Base interactions energy: -228.297 where: short stacking energy: -99.235 Base-Backbone interact. energy: -0.860 local terms energy: -128.956124 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -354.179600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.179600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.321189 (E_RNA) where: Base-Base interactions energy: -222.692 where: short stacking energy: -95.009 Base-Backbone interact. energy: -1.562 local terms energy: -130.067048 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -346.692476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.692476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.965381 (E_RNA) where: Base-Base interactions energy: -222.082 where: short stacking energy: -93.422 Base-Backbone interact. energy: -1.336 local terms energy: -123.548100 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -341.661980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.661980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.162785 (E_RNA) where: Base-Base interactions energy: -219.488 where: short stacking energy: -98.487 Base-Backbone interact. energy: 0.873 local terms energy: -123.547941 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -327.715594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.715594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.032498 (E_RNA) where: Base-Base interactions energy: -212.662 where: short stacking energy: -82.567 Base-Backbone interact. energy: -0.276 local terms energy: -115.094889 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -337.273762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.273762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.581129 (E_RNA) where: Base-Base interactions energy: -216.102 where: short stacking energy: -92.400 Base-Backbone interact. energy: -0.818 local terms energy: -120.660615 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -331.544998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.544998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.679533 (E_RNA) where: Base-Base interactions energy: -209.189 where: short stacking energy: -86.999 Base-Backbone interact. energy: -0.033 local terms energy: -122.457448 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -323.597987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.597987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.899334 (E_RNA) where: Base-Base interactions energy: -210.828 where: short stacking energy: -87.512 Base-Backbone interact. energy: -0.082 local terms energy: -112.989957 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.301 (S_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: 221 Temperature: 1.350000 Total energy: -309.955291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.955291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.018663 (E_RNA) where: Base-Base interactions energy: -198.385 where: short stacking energy: -73.940 Base-Backbone interact. energy: -1.295 local terms energy: -110.338385 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -380.484609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.484609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.634455 (E_RNA) where: Base-Base interactions energy: -244.207 where: short stacking energy: -109.290 Base-Backbone interact. energy: -0.371 local terms energy: -136.056944 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -373.889547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.889547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.920061 (E_RNA) where: Base-Base interactions energy: -241.993 where: short stacking energy: -110.637 Base-Backbone interact. energy: -0.203 local terms energy: -131.724345 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -355.881448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.881448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.948158 (E_RNA) where: Base-Base interactions energy: -229.058 where: short stacking energy: -94.695 Base-Backbone interact. energy: -1.375 local terms energy: -125.514657 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -342.061534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.061534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.081424 (E_RNA) where: Base-Base interactions energy: -227.672 where: short stacking energy: -96.052 Base-Backbone interact. energy: -1.562 local terms energy: -112.847988 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -352.670419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.670419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.868475 (E_RNA) where: Base-Base interactions energy: -224.970 where: short stacking energy: -102.889 Base-Backbone interact. energy: -0.333 local terms energy: -127.565492 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -336.947425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.947425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.959476 (E_RNA) where: Base-Base interactions energy: -225.430 where: short stacking energy: -94.907 Base-Backbone interact. energy: -2.397 local terms energy: -109.132340 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -328.241855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.241855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.484663 (E_RNA) where: Base-Base interactions energy: -221.439 where: short stacking energy: -89.144 Base-Backbone interact. energy: 0.894 local terms energy: -107.939830 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -314.478019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.478019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.823658 (E_RNA) where: Base-Base interactions energy: -200.749 where: short stacking energy: -81.047 Base-Backbone interact. energy: -0.278 local terms energy: -113.796303 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.346 (S_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: 222 Temperature: 1.300000 Total energy: -314.644434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.644434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.716001 (E_RNA) where: Base-Base interactions energy: -214.271 where: short stacking energy: -87.795 Base-Backbone interact. energy: -0.256 local terms energy: -100.189496 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.072 (S_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: 222 Temperature: 1.350000 Total energy: -316.181322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.181322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.542578 (E_RNA) where: Base-Base interactions energy: -209.467 where: short stacking energy: -89.407 Base-Backbone interact. energy: -0.345 local terms energy: -106.730958 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -366.804480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.804480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.865914 (E_RNA) where: Base-Base interactions energy: -224.373 where: short stacking energy: -97.967 Base-Backbone interact. energy: -0.540 local terms energy: -141.952138 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.061 (S_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: 223 Temperature: 0.950000 Total energy: -369.506696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.506696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.866255 (E_RNA) where: Base-Base interactions energy: -223.523 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.409 local terms energy: -145.934100 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.360 (S_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: 223 Temperature: 1.000000 Total energy: -359.601270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.601270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.824932 (E_RNA) where: Base-Base interactions energy: -229.178 where: short stacking energy: -105.647 Base-Backbone interact. energy: -0.612 local terms energy: -130.035629 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -350.351492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.351492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.410453 (E_RNA) where: Base-Base interactions energy: -238.178 where: short stacking energy: -101.979 Base-Backbone interact. energy: -0.469 local terms energy: -111.763829 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.059 (S_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: 223 Temperature: 1.100000 Total energy: -347.238957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.238957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.324744 (E_RNA) where: Base-Base interactions energy: -218.416 where: short stacking energy: -88.265 Base-Backbone interact. energy: -1.959 local terms energy: -126.950162 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -329.810493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.810493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.817905 (E_RNA) where: Base-Base interactions energy: -221.555 where: short stacking energy: -99.382 Base-Backbone interact. energy: -0.419 local terms energy: -107.844149 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -326.079681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.079681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.201905 (E_RNA) where: Base-Base interactions energy: -203.818 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.580 local terms energy: -121.803692 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.122 (S_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: 223 Temperature: 1.250000 Total energy: -317.257834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.257834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.510130 (E_RNA) where: Base-Base interactions energy: -200.532 where: short stacking energy: -88.077 Base-Backbone interact. energy: 2.941 local terms energy: -119.919205 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -318.674842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.674842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.186295 (E_RNA) where: Base-Base interactions energy: -199.976 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.615 local terms energy: -118.595531 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -304.762180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.762180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.289255 (E_RNA) where: Base-Base interactions energy: -198.277 where: short stacking energy: -76.258 Base-Backbone interact. energy: -0.197 local terms energy: -106.815244 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.527 (S_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: 224 Temperature: 0.900000 Total energy: -375.450967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.450967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.493795 (E_RNA) where: Base-Base interactions energy: -237.011 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.263 local terms energy: -138.219941 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -364.908074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.908074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.069956 (E_RNA) where: Base-Base interactions energy: -226.893 where: short stacking energy: -101.223 Base-Backbone interact. energy: 0.889 local terms energy: -139.065922 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.162 (S_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: 224 Temperature: 1.000000 Total energy: -361.547979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.547979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.723471 (E_RNA) where: Base-Base interactions energy: -229.318 where: short stacking energy: -101.196 Base-Backbone interact. energy: -0.371 local terms energy: -132.034581 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.175 (S_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: 224 Temperature: 1.050000 Total energy: -348.075146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.075146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.279493 (E_RNA) where: Base-Base interactions energy: -225.761 where: short stacking energy: -95.284 Base-Backbone interact. energy: -1.322 local terms energy: -121.196980 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -352.755183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.755183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.046385 (E_RNA) where: Base-Base interactions energy: -230.245 where: short stacking energy: -105.936 Base-Backbone interact. energy: -0.646 local terms energy: -122.155617 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.291 (S_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: -335.408889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.408889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.488320 (E_RNA) where: Base-Base interactions energy: -213.533 where: short stacking energy: -90.321 Base-Backbone interact. energy: -0.163 local terms energy: -121.791936 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -328.295687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.295687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.477819 (E_RNA) where: Base-Base interactions energy: -201.469 where: short stacking energy: -74.914 Base-Backbone interact. energy: -1.098 local terms energy: -125.910541 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -312.004289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.004289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.237762 (E_RNA) where: Base-Base interactions energy: -198.423 where: short stacking energy: -88.021 Base-Backbone interact. energy: -0.257 local terms energy: -113.557518 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.233 (S_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: 224 Temperature: 1.300000 Total energy: -321.204296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.204296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.701908 (E_RNA) where: Base-Base interactions energy: -196.045 where: short stacking energy: -81.086 Base-Backbone interact. energy: -0.146 local terms energy: -125.510707 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.498 (S_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: -313.304446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.304446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.396549 (E_RNA) where: Base-Base interactions energy: -204.507 where: short stacking energy: -82.574 Base-Backbone interact. energy: 0.274 local terms energy: -109.163510 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -373.227992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.227992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.285902 (E_RNA) where: Base-Base interactions energy: -239.123 where: short stacking energy: -105.069 Base-Backbone interact. energy: -0.995 local terms energy: -133.168118 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.058 (S_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: 225 Temperature: 0.950000 Total energy: -370.985237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.985237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.091301 (E_RNA) where: Base-Base interactions energy: -238.100 where: short stacking energy: -107.524 Base-Backbone interact. energy: 0.279 local terms energy: -133.269925 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -364.325536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.325536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.274167 (E_RNA) where: Base-Base interactions energy: -230.362 where: short stacking energy: -101.463 Base-Backbone interact. energy: -0.755 local terms energy: -134.156620 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -346.607258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.607258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.743419 (E_RNA) where: Base-Base interactions energy: -228.872 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.630 local terms energy: -117.241404 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -346.889215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.889215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.325519 (E_RNA) where: Base-Base interactions energy: -227.207 where: short stacking energy: -94.700 Base-Backbone interact. energy: -0.751 local terms energy: -119.367509 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -343.521924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.521924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.727914 (E_RNA) where: Base-Base interactions energy: -222.136 where: short stacking energy: -96.059 Base-Backbone interact. energy: -1.344 local terms energy: -120.247455 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.206 (S_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: 225 Temperature: 1.200000 Total energy: -332.484582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.484582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.641333 (E_RNA) where: Base-Base interactions energy: -223.217 where: short stacking energy: -93.705 Base-Backbone interact. energy: -1.458 local terms energy: -107.966276 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -323.032866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.032866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.094598 (E_RNA) where: Base-Base interactions energy: -215.598 where: short stacking energy: -80.253 Base-Backbone interact. energy: -1.116 local terms energy: -106.380635 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -310.980833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.980833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.089463 (E_RNA) where: Base-Base interactions energy: -195.646 where: short stacking energy: -79.008 Base-Backbone interact. energy: -0.294 local terms energy: -115.149416 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.109 (S_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: -290.663705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.663705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.916545 (E_RNA) where: Base-Base interactions energy: -193.198 where: short stacking energy: -73.485 Base-Backbone interact. energy: 2.782 local terms energy: -100.500384 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -378.264243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.264243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.366594 (E_RNA) where: Base-Base interactions energy: -236.919 where: short stacking energy: -105.181 Base-Backbone interact. energy: -0.301 local terms energy: -141.146344 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.102 (S_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: 226 Temperature: 0.950000 Total energy: -362.426642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.426642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.543238 (E_RNA) where: Base-Base interactions energy: -231.410 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.493 local terms energy: -130.640401 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -358.844725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.844725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.965873 (E_RNA) where: Base-Base interactions energy: -230.400 where: short stacking energy: -105.187 Base-Backbone interact. energy: -0.172 local terms energy: -128.394150 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -343.516731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.516731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.781966 (E_RNA) where: Base-Base interactions energy: -215.627 where: short stacking energy: -93.908 Base-Backbone interact. energy: -0.097 local terms energy: -128.057434 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -333.549684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.549684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.614584 (E_RNA) where: Base-Base interactions energy: -221.788 where: short stacking energy: -91.972 Base-Backbone interact. energy: -1.402 local terms energy: -110.424329 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -340.711797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.711797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.224945 (E_RNA) where: Base-Base interactions energy: -216.787 where: short stacking energy: -98.059 Base-Backbone interact. energy: -0.773 local terms energy: -123.665139 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.513 (S_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: 226 Temperature: 1.200000 Total energy: -320.405187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.405187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.451274 (E_RNA) where: Base-Base interactions energy: -209.476 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.069 local terms energy: -110.906342 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -318.501583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.501583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.620036 (E_RNA) where: Base-Base interactions energy: -201.874 where: short stacking energy: -82.894 Base-Backbone interact. energy: -0.240 local terms energy: -116.506207 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -303.546258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.546258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.951286 (E_RNA) where: Base-Base interactions energy: -206.932 where: short stacking energy: -83.961 Base-Backbone interact. energy: -0.026 local terms energy: -96.993845 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -311.101173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.101173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.270599 (E_RNA) where: Base-Base interactions energy: -204.311 where: short stacking energy: -78.638 Base-Backbone interact. energy: 0.355 local terms energy: -107.313790 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.169 (S_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: 227 Temperature: 0.900000 Total energy: -376.743468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.743468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.748297 (E_RNA) where: Base-Base interactions energy: -236.056 where: short stacking energy: -102.797 Base-Backbone interact. energy: -0.281 local terms energy: -140.411873 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -352.208957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.208957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.218144 (E_RNA) where: Base-Base interactions energy: -226.685 where: short stacking energy: -95.302 Base-Backbone interact. energy: -0.252 local terms energy: -125.281052 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.009 (S_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: 227 Temperature: 1.000000 Total energy: -358.634548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.634548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.928644 (E_RNA) where: Base-Base interactions energy: -218.830 where: short stacking energy: -95.871 Base-Backbone interact. energy: 0.277 local terms energy: -140.376311 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -348.527200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.527200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.597734 (E_RNA) where: Base-Base interactions energy: -220.265 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.516 local terms energy: -127.816946 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -350.285906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.285906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.601926 (E_RNA) where: Base-Base interactions energy: -224.863 where: short stacking energy: -99.436 Base-Backbone interact. energy: -0.870 local terms energy: -124.869208 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -324.577451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.577451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.760082 (E_RNA) where: Base-Base interactions energy: -215.226 where: short stacking energy: -92.658 Base-Backbone interact. energy: -0.230 local terms energy: -109.303810 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -321.228058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.228058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.305622 (E_RNA) where: Base-Base interactions energy: -192.228 where: short stacking energy: -70.766 Base-Backbone interact. energy: -1.412 local terms energy: -127.665795 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.078 (S_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: 227 Temperature: 1.250000 Total energy: -323.386822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.386822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.506775 (E_RNA) where: Base-Base interactions energy: -214.989 where: short stacking energy: -89.656 Base-Backbone interact. energy: -0.586 local terms energy: -107.931894 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -307.616844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.616844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.738545 (E_RNA) where: Base-Base interactions energy: -203.657 where: short stacking energy: -81.256 Base-Backbone interact. energy: 0.049 local terms energy: -104.130572 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -301.840007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.840007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.979855 (E_RNA) where: Base-Base interactions energy: -204.026 where: short stacking energy: -84.263 Base-Backbone interact. energy: -0.289 local terms energy: -97.665057 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -371.934188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.934188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.973613 (E_RNA) where: Base-Base interactions energy: -231.114 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.341 local terms energy: -140.517996 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 0.039 (S_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: 228 Temperature: 0.950000 Total energy: -369.612649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.612649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.717493 (E_RNA) where: Base-Base interactions energy: -237.227 where: short stacking energy: -105.916 Base-Backbone interact. energy: -0.143 local terms energy: -132.346890 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -358.298301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.298301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.504528 (E_RNA) where: Base-Base interactions energy: -229.886 where: short stacking energy: -99.365 Base-Backbone interact. energy: -0.081 local terms energy: -128.537338 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -356.439794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.439794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.771875 (E_RNA) where: Base-Base interactions energy: -229.504 where: short stacking energy: -104.060 Base-Backbone interact. energy: -1.495 local terms energy: -125.772791 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.332 (S_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: 228 Temperature: 1.100000 Total energy: -360.444931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.444931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.618754 (E_RNA) where: Base-Base interactions energy: -232.756 where: short stacking energy: -104.204 Base-Backbone interact. energy: -0.729 local terms energy: -127.133341 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -321.813454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.813454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.864354 (E_RNA) where: Base-Base interactions energy: -207.828 where: short stacking energy: -87.823 Base-Backbone interact. energy: -0.336 local terms energy: -113.700576 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.051 (S_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: 228 Temperature: 1.200000 Total energy: -334.395545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.395545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.583329 (E_RNA) where: Base-Base interactions energy: -219.378 where: short stacking energy: -87.308 Base-Backbone interact. energy: 1.655 local terms energy: -116.860136 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -326.868238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.868238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.109184 (E_RNA) where: Base-Base interactions energy: -221.824 where: short stacking energy: -97.583 Base-Backbone interact. energy: -0.795 local terms energy: -104.490983 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -313.614928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.614928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.771036 (E_RNA) where: Base-Base interactions energy: -209.780 where: short stacking energy: -95.936 Base-Backbone interact. energy: 2.449 local terms energy: -106.440161 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -308.555616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.555616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.749600 (E_RNA) where: Base-Base interactions energy: -201.897 where: short stacking energy: -80.203 Base-Backbone interact. energy: -0.229 local terms energy: -106.624039 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -380.108073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.108073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.185793 (E_RNA) where: Base-Base interactions energy: -242.688 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.518 local terms energy: -136.980269 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -371.666474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.666474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.778155 (E_RNA) where: Base-Base interactions energy: -245.171 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.061 local terms energy: -126.546705 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -366.495039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.495039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.633040 (E_RNA) where: Base-Base interactions energy: -229.979 where: short stacking energy: -104.119 Base-Backbone interact. energy: -1.914 local terms energy: -134.740121 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -342.524513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.524513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.777173 (E_RNA) where: Base-Base interactions energy: -217.315 where: short stacking energy: -91.477 Base-Backbone interact. energy: -0.757 local terms energy: -124.705890 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -341.592843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.592843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.709533 (E_RNA) where: Base-Base interactions energy: -222.803 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.320 local terms energy: -118.586920 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -341.205623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.205623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.205623 (E_RNA) where: Base-Base interactions energy: -217.091 where: short stacking energy: -93.110 Base-Backbone interact. energy: -0.504 local terms energy: -123.610082 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -30.678 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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -321.696261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.696261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.901765 (E_RNA) where: Base-Base interactions energy: -206.643 where: short stacking energy: -85.993 Base-Backbone interact. energy: -0.088 local terms energy: -115.170708 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -319.121820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.121820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.345650 (E_RNA) where: Base-Base interactions energy: -201.736 where: short stacking energy: -80.540 Base-Backbone interact. energy: -0.127 local terms energy: -117.483159 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.224 (S_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: 229 Temperature: 1.300000 Total energy: -317.561135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.561135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.624395 (E_RNA) where: Base-Base interactions energy: -204.858 where: short stacking energy: -85.713 Base-Backbone interact. energy: -0.245 local terms energy: -112.520922 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -308.391911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.391911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.615565 (E_RNA) where: Base-Base interactions energy: -194.971 where: short stacking energy: -79.917 Base-Backbone interact. energy: -1.077 local terms energy: -112.567434 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -373.064220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.064220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.175003 (E_RNA) where: Base-Base interactions energy: -237.168 where: short stacking energy: -108.012 Base-Backbone interact. energy: -0.530 local terms energy: -135.476524 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -29.485 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. 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: -359.183457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.183457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.290289 (E_RNA) where: Base-Base interactions energy: -224.821 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.774 local terms energy: -133.695467 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -353.134610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.134610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.174068 (E_RNA) where: Base-Base interactions energy: -223.305 where: short stacking energy: -99.931 Base-Backbone interact. energy: -1.757 local terms energy: -128.111920 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -351.227439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.227439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.304136 (E_RNA) where: Base-Base interactions energy: -223.018 where: short stacking energy: -102.594 Base-Backbone interact. energy: -1.287 local terms energy: -126.998785 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -347.482875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.482875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.545263 (E_RNA) where: Base-Base interactions energy: -227.004 where: short stacking energy: -102.729 Base-Backbone interact. energy: -0.128 local terms energy: -120.414051 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -329.483001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.483001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.684900 (E_RNA) where: Base-Base interactions energy: -209.848 where: short stacking energy: -83.118 Base-Backbone interact. energy: -1.284 local terms energy: -118.552698 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -322.061132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.061132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.087348 (E_RNA) where: Base-Base interactions energy: -211.837 where: short stacking energy: -88.777 Base-Backbone interact. energy: 0.519 local terms energy: -110.769276 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -326.966676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.966676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.188971 (E_RNA) where: Base-Base interactions energy: -227.627 where: short stacking energy: -95.216 Base-Backbone interact. energy: -0.125 local terms energy: -99.437143 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -316.528215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.528215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.183785 (E_RNA) where: Base-Base interactions energy: -200.639 where: short stacking energy: -87.428 Base-Backbone interact. energy: -0.102 local terms energy: -116.442874 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.656 (S_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: 230 Temperature: 1.350000 Total energy: -303.948157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.948157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.278058 (E_RNA) where: Base-Base interactions energy: -194.545 where: short stacking energy: -83.334 Base-Backbone interact. energy: -1.131 local terms energy: -108.602136 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -366.685617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.685617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.272696 (E_RNA) where: Base-Base interactions energy: -230.924 where: short stacking energy: -100.869 Base-Backbone interact. energy: -1.411 local terms energy: -134.937738 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -364.356374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.356374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.371357 (E_RNA) where: Base-Base interactions energy: -224.954 where: short stacking energy: -95.781 Base-Backbone interact. energy: -2.703 local terms energy: -136.714457 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 0.015 (S_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: 231 Temperature: 1.000000 Total energy: -350.537667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.537667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.724065 (E_RNA) where: Base-Base interactions energy: -223.979 where: short stacking energy: -93.717 Base-Backbone interact. energy: -0.020 local terms energy: -126.725236 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -352.096339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.096339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.408545 (E_RNA) where: Base-Base interactions energy: -226.092 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.320 local terms energy: -125.996783 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -334.035994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.035994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.725474 (E_RNA) where: Base-Base interactions energy: -209.674 where: short stacking energy: -85.667 Base-Backbone interact. energy: -2.038 local terms energy: -123.014144 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -337.417935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.417935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.527658 (E_RNA) where: Base-Base interactions energy: -219.302 where: short stacking energy: -93.716 Base-Backbone interact. energy: -1.614 local terms energy: -116.611751 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -316.261897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.261897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.485816 (E_RNA) where: Base-Base interactions energy: -203.660 where: short stacking energy: -84.917 Base-Backbone interact. energy: -0.848 local terms energy: -111.977333 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.224 (S_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: 231 Temperature: 1.250000 Total energy: -318.356156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.356156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.593918 (E_RNA) where: Base-Base interactions energy: -208.983 where: short stacking energy: -85.766 Base-Backbone interact. energy: -0.773 local terms energy: -108.837770 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.238 (S_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: -302.238763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.238763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.466387 (E_RNA) where: Base-Base interactions energy: -196.856 where: short stacking energy: -80.699 Base-Backbone interact. energy: 0.166 local terms energy: -105.777005 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.228 (S_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: 231 Temperature: 1.350000 Total energy: -300.992108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.992108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.387453 (E_RNA) where: Base-Base interactions energy: -183.386 where: short stacking energy: -68.763 Base-Backbone interact. energy: -0.742 local terms energy: -117.259179 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -360.432314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.432314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.591495 (E_RNA) where: Base-Base interactions energy: -245.832 where: short stacking energy: -112.216 Base-Backbone interact. energy: -0.155 local terms energy: -114.605342 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.159 (S_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: 232 Temperature: 0.950000 Total energy: -371.301594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.301594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.456991 (E_RNA) where: Base-Base interactions energy: -240.721 where: short stacking energy: -101.993 Base-Backbone interact. energy: -1.451 local terms energy: -129.285393 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -362.624877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.624877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.710029 (E_RNA) where: Base-Base interactions energy: -229.950 where: short stacking energy: -95.645 Base-Backbone interact. energy: -0.189 local terms energy: -132.570971 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -352.746895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.746895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.118675 (E_RNA) where: Base-Base interactions energy: -237.776 where: short stacking energy: -106.708 Base-Backbone interact. energy: -0.682 local terms energy: -114.660420 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -341.348634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.348634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.358385 (E_RNA) where: Base-Base interactions energy: -218.340 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.949 local terms energy: -122.069999 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.010 (S_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: 232 Temperature: 1.150000 Total energy: -340.830599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.830599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.969227 (E_RNA) where: Base-Base interactions energy: -218.463 where: short stacking energy: -97.071 Base-Backbone interact. energy: -0.145 local terms energy: -122.360794 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -326.337618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.337618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.468383 (E_RNA) where: Base-Base interactions energy: -216.308 where: short stacking energy: -77.043 Base-Backbone interact. energy: -0.716 local terms energy: -109.444443 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -316.226508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.226508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.985828 (E_RNA) where: Base-Base interactions energy: -203.911 where: short stacking energy: -83.176 Base-Backbone interact. energy: -1.600 local terms energy: -111.475427 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -310.050329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.050329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.503840 (E_RNA) where: Base-Base interactions energy: -190.414 where: short stacking energy: -77.041 Base-Backbone interact. energy: 0.364 local terms energy: -120.453611 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.454 (S_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: 232 Temperature: 1.350000 Total energy: -302.576769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.576769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.650848 (E_RNA) where: Base-Base interactions energy: -192.769 where: short stacking energy: -79.392 Base-Backbone interact. energy: -0.318 local terms energy: -109.564045 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -366.336733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.336733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.666608 (E_RNA) where: Base-Base interactions energy: -233.004 where: short stacking energy: -105.533 Base-Backbone interact. energy: 1.140 local terms energy: -134.802069 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.330 (S_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: 233 Temperature: 0.950000 Total energy: -366.683867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.683867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.750392 (E_RNA) where: Base-Base interactions energy: -239.609 where: short stacking energy: -111.506 Base-Backbone interact. energy: -0.174 local terms energy: -126.967469 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -355.685998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.685998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.685998 (E_RNA) where: Base-Base interactions energy: -231.574 where: short stacking energy: -100.684 Base-Backbone interact. energy: -0.149 local terms energy: -123.962328 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -19.169 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -354.068672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.068672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.290508 (E_RNA) where: Base-Base interactions energy: -227.892 where: short stacking energy: -98.548 Base-Backbone interact. energy: -1.158 local terms energy: -125.240907 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -338.004521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.004521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.354703 (E_RNA) where: Base-Base interactions energy: -221.837 where: short stacking energy: -91.912 Base-Backbone interact. energy: -0.075 local terms energy: -116.443148 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.350 (S_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: 233 Temperature: 1.150000 Total energy: -341.260761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.260761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.502691 (E_RNA) where: Base-Base interactions energy: -210.361 where: short stacking energy: -86.715 Base-Backbone interact. energy: -0.511 local terms energy: -130.630624 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.242 (S_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: 233 Temperature: 1.200000 Total energy: -325.092311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.092311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.668977 (E_RNA) where: Base-Base interactions energy: -211.057 where: short stacking energy: -94.777 Base-Backbone interact. energy: 0.367 local terms energy: -114.979289 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.577 (S_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: 233 Temperature: 1.250000 Total energy: -321.099885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.099885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.272357 (E_RNA) where: Base-Base interactions energy: -211.201 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.471 local terms energy: -109.600404 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -313.681682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.681682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.683403 (E_RNA) where: Base-Base interactions energy: -208.705 where: short stacking energy: -75.608 Base-Backbone interact. energy: -0.801 local terms energy: -104.177161 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -310.664639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.664639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.713019 (E_RNA) where: Base-Base interactions energy: -204.890 where: short stacking energy: -82.450 Base-Backbone interact. energy: 0.655 local terms energy: -106.478144 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -369.420265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.420265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.761778 (E_RNA) where: Base-Base interactions energy: -235.739 where: short stacking energy: -99.354 Base-Backbone interact. energy: -0.630 local terms energy: -133.392857 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -369.912270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.912270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.237278 (E_RNA) where: Base-Base interactions energy: -229.249 where: short stacking energy: -101.437 Base-Backbone interact. energy: -1.443 local terms energy: -139.544829 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -355.931023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.931023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.187259 (E_RNA) where: Base-Base interactions energy: -227.423 where: short stacking energy: -97.673 Base-Backbone interact. energy: 0.305 local terms energy: -129.068708 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -346.537529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.537529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.629108 (E_RNA) where: Base-Base interactions energy: -222.163 where: short stacking energy: -93.386 Base-Backbone interact. energy: -1.182 local terms energy: -123.283727 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -342.372388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.372388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.516056 (E_RNA) where: Base-Base interactions energy: -219.369 where: short stacking energy: -94.163 Base-Backbone interact. energy: 1.820 local terms energy: -124.967336 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -335.589354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.589354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.798621 (E_RNA) where: Base-Base interactions energy: -219.745 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.060 local terms energy: -115.993784 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.209 (S_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: 234 Temperature: 1.200000 Total energy: -329.402922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.402922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.540301 (E_RNA) where: Base-Base interactions energy: -222.381 where: short stacking energy: -89.920 Base-Backbone interact. energy: -0.204 local terms energy: -106.954738 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.137 (S_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: 234 Temperature: 1.250000 Total energy: -306.011659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.011659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.125102 (E_RNA) where: Base-Base interactions energy: -196.529 where: short stacking energy: -84.935 Base-Backbone interact. energy: -0.955 local terms energy: -108.640919 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -315.866069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.866069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.191290 (E_RNA) where: Base-Base interactions energy: -209.314 where: short stacking energy: -85.264 Base-Backbone interact. energy: -1.500 local terms energy: -105.377035 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -307.231904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.231904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.350306 (E_RNA) where: Base-Base interactions energy: -201.737 where: short stacking energy: -86.974 Base-Backbone interact. energy: -0.156 local terms energy: -106.457494 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -376.764700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.764700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.856331 (E_RNA) where: Base-Base interactions energy: -239.360 where: short stacking energy: -105.185 Base-Backbone interact. energy: -0.905 local terms energy: -136.591284 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -365.865630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.865630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.926058 (E_RNA) where: Base-Base interactions energy: -227.784 where: short stacking energy: -105.925 Base-Backbone interact. energy: -1.551 local terms energy: -136.591943 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -359.217654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.217654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.219390 (E_RNA) where: Base-Base interactions energy: -222.518 where: short stacking energy: -88.388 Base-Backbone interact. energy: -0.157 local terms energy: -136.544858 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -346.126770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.126770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.751743 (E_RNA) where: Base-Base interactions energy: -216.246 where: short stacking energy: -97.319 Base-Backbone interact. energy: -0.341 local terms energy: -130.163846 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -343.395094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.395094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.697316 (E_RNA) where: Base-Base interactions energy: -218.880 where: short stacking energy: -92.242 Base-Backbone interact. energy: -0.096 local terms energy: -124.721486 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.302 (S_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: -325.241307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.241307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.358471 (E_RNA) where: Base-Base interactions energy: -205.072 where: short stacking energy: -81.400 Base-Backbone interact. energy: -2.090 local terms energy: -118.196272 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -327.076933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.076933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.373271 (E_RNA) where: Base-Base interactions energy: -216.447 where: short stacking energy: -92.839 Base-Backbone interact. energy: -0.387 local terms energy: -110.539120 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. 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: -323.135436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.135436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.302033 (E_RNA) where: Base-Base interactions energy: -200.801 where: short stacking energy: -83.737 Base-Backbone interact. energy: -1.408 local terms energy: -121.093214 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -307.090574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.090574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.270245 (E_RNA) where: Base-Base interactions energy: -195.616 where: short stacking energy: -81.581 Base-Backbone interact. energy: -0.425 local terms energy: -111.229691 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -310.503932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.503932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.664188 (E_RNA) where: Base-Base interactions energy: -202.530 where: short stacking energy: -86.671 Base-Backbone interact. energy: 0.064 local terms energy: -108.198100 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -373.258156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.258156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.588054 (E_RNA) where: Base-Base interactions energy: -243.567 where: short stacking energy: -107.009 Base-Backbone interact. energy: -0.646 local terms energy: -129.374617 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.330 (S_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: 236 Temperature: 0.950000 Total energy: -367.468319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.468319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.824459 (E_RNA) where: Base-Base interactions energy: -230.929 where: short stacking energy: -103.278 Base-Backbone interact. energy: -0.283 local terms energy: -136.612505 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -357.205512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.205512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.275653 (E_RNA) where: Base-Base interactions energy: -227.364 where: short stacking energy: -97.305 Base-Backbone interact. energy: -1.691 local terms energy: -128.220627 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.070 (S_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: 236 Temperature: 1.050000 Total energy: -349.381657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.381657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.617940 (E_RNA) where: Base-Base interactions energy: -222.837 where: short stacking energy: -100.794 Base-Backbone interact. energy: -1.036 local terms energy: -125.745574 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.236 (S_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: 236 Temperature: 1.100000 Total energy: -336.774357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.774357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.173818 (E_RNA) where: Base-Base interactions energy: -218.202 where: short stacking energy: -84.975 Base-Backbone interact. energy: -0.354 local terms energy: -118.618485 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -327.534589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.534589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.184184 (E_RNA) where: Base-Base interactions energy: -214.035 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.033 local terms energy: -114.116838 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -329.364892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.364892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.746572 (E_RNA) where: Base-Base interactions energy: -208.431 where: short stacking energy: -86.912 Base-Backbone interact. energy: -0.860 local terms energy: -120.455627 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.382 (S_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: 236 Temperature: 1.250000 Total energy: -305.161888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.161888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.299459 (E_RNA) where: Base-Base interactions energy: -198.065 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.317 local terms energy: -106.917659 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.138 (S_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: 236 Temperature: 1.300000 Total energy: -315.174262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.174262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.223644 (E_RNA) where: Base-Base interactions energy: -206.041 where: short stacking energy: -84.329 Base-Backbone interact. energy: -0.591 local terms energy: -108.591740 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.049 (S_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: 236 Temperature: 1.350000 Total energy: -296.274806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.274806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.353829 (E_RNA) where: Base-Base interactions energy: -193.259 where: short stacking energy: -81.188 Base-Backbone interact. energy: -0.419 local terms energy: -102.676161 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -367.178982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.178982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.325633 (E_RNA) where: Base-Base interactions energy: -232.698 where: short stacking energy: -98.041 Base-Backbone interact. energy: -2.546 local terms energy: -132.081190 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -368.921197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.921197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.068860 (E_RNA) where: Base-Base interactions energy: -239.656 where: short stacking energy: -107.027 Base-Backbone interact. energy: -1.681 local terms energy: -127.731415 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.148 (S_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: 237 Temperature: 1.000000 Total energy: -356.703982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.703982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.046854 (E_RNA) where: Base-Base interactions energy: -230.899 where: short stacking energy: -99.784 Base-Backbone interact. energy: -0.331 local terms energy: -125.816147 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -343.773877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.773877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.833105 (E_RNA) where: Base-Base interactions energy: -230.308 where: short stacking energy: -96.546 Base-Backbone interact. energy: -0.842 local terms energy: -112.684021 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.059 (S_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: 237 Temperature: 1.100000 Total energy: -343.255566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.255566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.359299 (E_RNA) where: Base-Base interactions energy: -211.763 where: short stacking energy: -89.643 Base-Backbone interact. energy: -0.889 local terms energy: -130.707388 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -331.853977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.853977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.970342 (E_RNA) where: Base-Base interactions energy: -227.042 where: short stacking energy: -90.799 Base-Backbone interact. energy: -1.008 local terms energy: -103.919756 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -333.145401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.145401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.533253 (E_RNA) where: Base-Base interactions energy: -214.424 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.104 local terms energy: -119.005716 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -314.740450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.740450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.004876 (E_RNA) where: Base-Base interactions energy: -210.078 where: short stacking energy: -93.250 Base-Backbone interact. energy: -2.117 local terms energy: -102.809657 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -309.699027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.699027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.494252 (E_RNA) where: Base-Base interactions energy: -200.644 where: short stacking energy: -83.148 Base-Backbone interact. energy: -0.405 local terms energy: -109.445296 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.795 (S_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: 237 Temperature: 1.350000 Total energy: -307.890870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.890870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.931178 (E_RNA) where: Base-Base interactions energy: -207.076 where: short stacking energy: -79.808 Base-Backbone interact. energy: 1.812 local terms energy: -102.667346 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -18.037 Dist. restrs. and SS energy: 0.040 (S_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: 238 Temperature: 0.900000 Total energy: -374.210502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.210502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.365101 (E_RNA) where: Base-Base interactions energy: -240.935 where: short stacking energy: -103.586 Base-Backbone interact. energy: -1.828 local terms energy: -131.602049 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -365.800125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.800125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.025773 (E_RNA) where: Base-Base interactions energy: -233.223 where: short stacking energy: -105.093 Base-Backbone interact. energy: -0.576 local terms energy: -132.226833 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -359.783322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.783322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.841601 (E_RNA) where: Base-Base interactions energy: -220.224 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.132 local terms energy: -139.486067 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.058 (S_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: 238 Temperature: 1.050000 Total energy: -345.334107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.334107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.408878 (E_RNA) where: Base-Base interactions energy: -223.876 where: short stacking energy: -92.803 Base-Backbone interact. energy: -0.686 local terms energy: -120.846961 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -332.356802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.356802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.576632 (E_RNA) where: Base-Base interactions energy: -218.219 where: short stacking energy: -93.112 Base-Backbone interact. energy: -0.656 local terms energy: -113.701550 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -348.862810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.862810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.927920 (E_RNA) where: Base-Base interactions energy: -215.886 where: short stacking energy: -88.526 Base-Backbone interact. energy: -0.684 local terms energy: -132.357536 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -322.252433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.252433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.382799 (E_RNA) where: Base-Base interactions energy: -206.668 where: short stacking energy: -77.504 Base-Backbone interact. energy: -1.242 local terms energy: -114.472479 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.130 (S_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: 238 Temperature: 1.250000 Total energy: -316.937985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.937985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.322585 (E_RNA) where: Base-Base interactions energy: -200.420 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.900 local terms energy: -116.002789 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.385 (S_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: 238 Temperature: 1.300000 Total energy: -312.188110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.188110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.739061 (E_RNA) where: Base-Base interactions energy: -204.266 where: short stacking energy: -86.854 Base-Backbone interact. energy: -0.480 local terms energy: -107.993244 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.551 (S_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: 238 Temperature: 1.350000 Total energy: -319.238976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.238976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.481694 (E_RNA) where: Base-Base interactions energy: -202.764 where: short stacking energy: -78.335 Base-Backbone interact. energy: 1.089 local terms energy: -117.806584 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -376.575998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.575998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.722512 (E_RNA) where: Base-Base interactions energy: -237.274 where: short stacking energy: -99.191 Base-Backbone interact. energy: -0.840 local terms energy: -138.608378 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -358.659205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.659205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.701140 (E_RNA) where: Base-Base interactions energy: -227.807 where: short stacking energy: -96.844 Base-Backbone interact. energy: -0.246 local terms energy: -130.648797 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -356.495203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.495203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.565696 (E_RNA) where: Base-Base interactions energy: -231.356 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.121 local terms energy: -125.088620 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -350.912031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.912031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.347274 (E_RNA) where: Base-Base interactions energy: -226.977 where: short stacking energy: -93.333 Base-Backbone interact. energy: -0.982 local terms energy: -123.388593 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -331.994063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.994063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.638107 (E_RNA) where: Base-Base interactions energy: -212.045 where: short stacking energy: -88.304 Base-Backbone interact. energy: -1.830 local terms energy: -118.762514 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -341.972450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.972450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.586221 (E_RNA) where: Base-Base interactions energy: -211.481 where: short stacking energy: -96.883 Base-Backbone interact. energy: 1.163 local terms energy: -132.267629 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -324.499929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.499929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.542318 (E_RNA) where: Base-Base interactions energy: -210.382 where: short stacking energy: -89.641 Base-Backbone interact. energy: 0.770 local terms energy: -114.930333 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.042 (S_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: 239 Temperature: 1.250000 Total energy: -325.148227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.148227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.227100 (E_RNA) where: Base-Base interactions energy: -213.815 where: short stacking energy: -88.780 Base-Backbone interact. energy: -0.655 local terms energy: -110.757307 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.079 (S_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: 239 Temperature: 1.300000 Total energy: -311.106698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.106698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.238727 (E_RNA) where: Base-Base interactions energy: -197.009 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.075 local terms energy: -114.154761 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -312.268493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.268493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.336487 (E_RNA) where: Base-Base interactions energy: -205.476 where: short stacking energy: -86.092 Base-Backbone interact. energy: -0.382 local terms energy: -106.478505 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -377.608232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.608232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.690010 (E_RNA) where: Base-Base interactions energy: -236.398 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.682 local terms energy: -140.609947 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.082 (S_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: 240 Temperature: 0.950000 Total energy: -354.540736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.540736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.624121 (E_RNA) where: Base-Base interactions energy: -228.774 where: short stacking energy: -96.587 Base-Backbone interact. energy: -0.227 local terms energy: -125.623262 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -350.115553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.115553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.531062 (E_RNA) where: Base-Base interactions energy: -228.661 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.665 local terms energy: -121.204927 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -348.318651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.318651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.445903 (E_RNA) where: Base-Base interactions energy: -223.390 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.012 local terms energy: -125.043566 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -351.524324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.524324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.597835 (E_RNA) where: Base-Base interactions energy: -227.733 where: short stacking energy: -91.662 Base-Backbone interact. energy: -1.137 local terms energy: -122.727704 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -331.573765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.573765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.704818 (E_RNA) where: Base-Base interactions energy: -220.549 where: short stacking energy: -95.485 Base-Backbone interact. energy: -0.096 local terms energy: -111.059776 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -325.249434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.249434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.421017 (E_RNA) where: Base-Base interactions energy: -210.365 where: short stacking energy: -90.016 Base-Backbone interact. energy: -0.324 local terms energy: -114.732480 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.172 (S_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: 240 Temperature: 1.250000 Total energy: -324.758124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.758124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.015274 (E_RNA) where: Base-Base interactions energy: -206.096 where: short stacking energy: -83.751 Base-Backbone interact. energy: -0.629 local terms energy: -118.290389 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -323.962423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.962423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.237671 (E_RNA) where: Base-Base interactions energy: -209.213 where: short stacking energy: -86.334 Base-Backbone interact. energy: 4.171 local terms energy: -119.196166 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -301.959591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.959591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.085775 (E_RNA) where: Base-Base interactions energy: -199.029 where: short stacking energy: -84.050 Base-Backbone interact. energy: -0.422 local terms energy: -102.634311 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -375.827270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.827270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.853322 (E_RNA) where: Base-Base interactions energy: -238.331 where: short stacking energy: -108.165 Base-Backbone interact. energy: -0.283 local terms energy: -137.239526 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -362.674710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.674710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.885058 (E_RNA) where: Base-Base interactions energy: -228.105 where: short stacking energy: -104.370 Base-Backbone interact. energy: -0.341 local terms energy: -134.439163 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -354.526536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.526536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.628628 (E_RNA) where: Base-Base interactions energy: -226.654 where: short stacking energy: -103.809 Base-Backbone interact. energy: -1.217 local terms energy: -126.757306 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.102 (S_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: 241 Temperature: 1.050000 Total energy: -342.089368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.089368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.501970 (E_RNA) where: Base-Base interactions energy: -224.420 where: short stacking energy: -93.384 Base-Backbone interact. energy: -0.323 local terms energy: -117.759486 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -338.335285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.335285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.730974 (E_RNA) where: Base-Base interactions energy: -216.870 where: short stacking energy: -89.200 Base-Backbone interact. energy: -1.577 local terms energy: -120.284735 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -334.991331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.991331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.318994 (E_RNA) where: Base-Base interactions energy: -220.310 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.520 local terms energy: -114.488614 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -325.456705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.456705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.538273 (E_RNA) where: Base-Base interactions energy: -209.749 where: short stacking energy: -77.789 Base-Backbone interact. energy: 0.084 local terms energy: -115.872456 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.082 (S_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: 241 Temperature: 1.250000 Total energy: -322.706867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.706867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.103934 (E_RNA) where: Base-Base interactions energy: -204.606 where: short stacking energy: -90.157 Base-Backbone interact. energy: 0.219 local terms energy: -118.716860 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -322.043547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.043547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.240596 (E_RNA) where: Base-Base interactions energy: -210.756 where: short stacking energy: -88.135 Base-Backbone interact. energy: -0.208 local terms energy: -111.276307 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -301.546703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.546703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.775058 (E_RNA) where: Base-Base interactions energy: -187.494 where: short stacking energy: -76.492 Base-Backbone interact. energy: -0.107 local terms energy: -114.173925 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -365.380255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.380255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.380255 (E_RNA) where: Base-Base interactions energy: -231.520 where: short stacking energy: -103.132 Base-Backbone interact. energy: -0.155 local terms energy: -133.704764 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -29.692 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -357.834711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.834711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.892485 (E_RNA) where: Base-Base interactions energy: -227.796 where: short stacking energy: -94.038 Base-Backbone interact. energy: -0.072 local terms energy: -130.025349 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -361.140964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.140964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.426745 (E_RNA) where: Base-Base interactions energy: -231.066 where: short stacking energy: -101.486 Base-Backbone interact. energy: -1.247 local terms energy: -129.114439 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -350.906699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.906699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.067692 (E_RNA) where: Base-Base interactions energy: -228.288 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.257 local terms energy: -122.522508 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.161 (S_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: 242 Temperature: 1.100000 Total energy: -355.937312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.937312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.377435 (E_RNA) where: Base-Base interactions energy: -229.273 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.548 local terms energy: -126.556686 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -329.167128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.167128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.301129 (E_RNA) where: Base-Base interactions energy: -209.990 where: short stacking energy: -86.715 Base-Backbone interact. energy: -0.250 local terms energy: -119.061382 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -327.782884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.782884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.969962 (E_RNA) where: Base-Base interactions energy: -206.835 where: short stacking energy: -83.153 Base-Backbone interact. energy: 0.193 local terms energy: -121.328300 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.187 (S_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: -317.989465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.989465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.099377 (E_RNA) where: Base-Base interactions energy: -213.663 where: short stacking energy: -88.975 Base-Backbone interact. energy: -0.524 local terms energy: -103.912600 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -315.509030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.509030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.991090 (E_RNA) where: Base-Base interactions energy: -203.656 where: short stacking energy: -85.232 Base-Backbone interact. energy: 1.211 local terms energy: -113.545647 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.482 (S_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: 242 Temperature: 1.350000 Total energy: -302.176030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.176030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.311287 (E_RNA) where: Base-Base interactions energy: -191.991 where: short stacking energy: -75.075 Base-Backbone interact. energy: -0.019 local terms energy: -110.302160 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -373.991686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.991686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.142513 (E_RNA) where: Base-Base interactions energy: -233.327 where: short stacking energy: -105.474 Base-Backbone interact. energy: 0.634 local terms energy: -141.449690 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -364.976884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.976884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.997374 (E_RNA) where: Base-Base interactions energy: -234.860 where: short stacking energy: -96.100 Base-Backbone interact. energy: -0.070 local terms energy: -130.067134 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.020 (S_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: 243 Temperature: 1.000000 Total energy: -354.906350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.906350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.372557 (E_RNA) where: Base-Base interactions energy: -223.183 where: short stacking energy: -94.649 Base-Backbone interact. energy: -1.354 local terms energy: -130.835615 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -338.225233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.225233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.225233 (E_RNA) where: Base-Base interactions energy: -212.205 where: short stacking energy: -84.597 Base-Backbone interact. energy: -0.322 local terms energy: -125.698328 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -26.169 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: 243 Temperature: 1.100000 Total energy: -337.888538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.888538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.977332 (E_RNA) where: Base-Base interactions energy: -224.089 where: short stacking energy: -97.627 Base-Backbone interact. energy: -0.918 local terms energy: -112.970403 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. 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: -338.504614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.504614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.540654 (E_RNA) where: Base-Base interactions energy: -224.125 where: short stacking energy: -93.773 Base-Backbone interact. energy: -0.345 local terms energy: -114.071321 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.036 (S_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: 243 Temperature: 1.200000 Total energy: -326.915876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.915876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.138055 (E_RNA) where: Base-Base interactions energy: -215.393 where: short stacking energy: -92.566 Base-Backbone interact. energy: -0.416 local terms energy: -111.328647 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -328.145661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.145661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.525759 (E_RNA) where: Base-Base interactions energy: -215.960 where: short stacking energy: -88.924 Base-Backbone interact. energy: -0.933 local terms energy: -111.632990 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.380 (S_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: -308.553283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.553283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.610138 (E_RNA) where: Base-Base interactions energy: -207.697 where: short stacking energy: -86.949 Base-Backbone interact. energy: 1.143 local terms energy: -102.056028 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.057 (S_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: 243 Temperature: 1.350000 Total energy: -309.421852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.421852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.553656 (E_RNA) where: Base-Base interactions energy: -202.655 where: short stacking energy: -83.544 Base-Backbone interact. energy: -0.238 local terms energy: -106.660323 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -383.555258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.555258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.678604 (E_RNA) where: Base-Base interactions energy: -246.066 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.103 local terms energy: -137.509658 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.123 (S_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: 244 Temperature: 0.950000 Total energy: -373.882103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.882103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.973956 (E_RNA) where: Base-Base interactions energy: -238.657 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.295 local terms energy: -135.022858 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -351.970067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.970067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.996507 (E_RNA) where: Base-Base interactions energy: -230.495 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.332 local terms energy: -121.169730 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -338.847313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.847313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.123102 (E_RNA) where: Base-Base interactions energy: -216.350 where: short stacking energy: -87.893 Base-Backbone interact. energy: -0.573 local terms energy: -122.200673 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -344.038515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.038515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.063989 (E_RNA) where: Base-Base interactions energy: -223.535 where: short stacking energy: -98.804 Base-Backbone interact. energy: -0.173 local terms energy: -120.355614 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.025 (S_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: 244 Temperature: 1.150000 Total energy: -336.860536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.860536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.230611 (E_RNA) where: Base-Base interactions energy: -214.292 where: short stacking energy: -92.845 Base-Backbone interact. energy: -0.162 local terms energy: -122.776173 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -329.431962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.431962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.601339 (E_RNA) where: Base-Base interactions energy: -212.742 where: short stacking energy: -87.955 Base-Backbone interact. energy: -1.873 local terms energy: -114.986307 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -314.403392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.403392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.640738 (E_RNA) where: Base-Base interactions energy: -197.258 where: short stacking energy: -84.128 Base-Backbone interact. energy: -0.034 local terms energy: -117.348769 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -314.922266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.922266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.448644 (E_RNA) where: Base-Base interactions energy: -212.558 where: short stacking energy: -92.454 Base-Backbone interact. energy: 0.513 local terms energy: -103.403692 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -301.166997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.166997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.400953 (E_RNA) where: Base-Base interactions energy: -199.420 where: short stacking energy: -88.199 Base-Backbone interact. energy: -0.095 local terms energy: -101.886146 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -383.251968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.251968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.415707 (E_RNA) where: Base-Base interactions energy: -245.024 where: short stacking energy: -118.763 Base-Backbone interact. energy: -0.945 local terms energy: -137.447161 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -354.528663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.528663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.739437 (E_RNA) where: Base-Base interactions energy: -228.621 where: short stacking energy: -100.350 Base-Backbone interact. energy: -0.934 local terms energy: -125.184237 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -359.367111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.367111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.392974 (E_RNA) where: Base-Base interactions energy: -225.116 where: short stacking energy: -97.898 Base-Backbone interact. energy: -0.061 local terms energy: -134.216090 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -347.289840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.289840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.442212 (E_RNA) where: Base-Base interactions energy: -218.497 where: short stacking energy: -90.128 Base-Backbone interact. energy: -0.735 local terms energy: -128.209476 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.152 (S_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: 245 Temperature: 1.100000 Total energy: -330.963255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.963255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.269105 (E_RNA) where: Base-Base interactions energy: -215.857 where: short stacking energy: -86.904 Base-Backbone interact. energy: -0.604 local terms energy: -114.807397 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -340.843484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.843484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.959464 (E_RNA) where: Base-Base interactions energy: -216.288 where: short stacking energy: -88.829 Base-Backbone interact. energy: -0.846 local terms energy: -123.825348 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -344.658009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.658009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.966390 (E_RNA) where: Base-Base interactions energy: -216.088 where: short stacking energy: -90.841 Base-Backbone interact. energy: -0.245 local terms energy: -128.633231 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -315.410868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.410868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.414529 (E_RNA) where: Base-Base interactions energy: -212.921 where: short stacking energy: -91.022 Base-Backbone interact. energy: 0.267 local terms energy: -102.760174 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.004 (S_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: 245 Temperature: 1.300000 Total energy: -316.541923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.541923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.965812 (E_RNA) where: Base-Base interactions energy: -209.075 where: short stacking energy: -82.527 Base-Backbone interact. energy: -0.795 local terms energy: -107.096129 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -304.849224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.849224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.169647 (E_RNA) where: Base-Base interactions energy: -191.665 where: short stacking energy: -75.544 Base-Backbone interact. energy: -0.171 local terms energy: -113.333786 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -364.839512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.839512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.948429 (E_RNA) where: Base-Base interactions energy: -234.563 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.092 local terms energy: -130.294028 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -363.960514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.960514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.083066 (E_RNA) where: Base-Base interactions energy: -234.143 where: short stacking energy: -100.799 Base-Backbone interact. energy: -1.275 local terms energy: -128.664639 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.123 (S_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: -363.316530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.316530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.364139 (E_RNA) where: Base-Base interactions energy: -232.248 where: short stacking energy: -100.407 Base-Backbone interact. energy: -0.023 local terms energy: -131.092983 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -365.307836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.307836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.357269 (E_RNA) where: Base-Base interactions energy: -232.796 where: short stacking energy: -108.642 Base-Backbone interact. energy: -0.389 local terms energy: -132.172752 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -342.838626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.838626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.845835 (E_RNA) where: Base-Base interactions energy: -219.924 where: short stacking energy: -88.526 Base-Backbone interact. energy: -0.718 local terms energy: -122.204148 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -340.834568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.834568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.925235 (E_RNA) where: Base-Base interactions energy: -219.271 where: short stacking energy: -92.381 Base-Backbone interact. energy: 0.529 local terms energy: -122.183094 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -320.842883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.842883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.530114 (E_RNA) where: Base-Base interactions energy: -201.873 where: short stacking energy: -85.050 Base-Backbone interact. energy: 1.204 local terms energy: -120.861611 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -323.284202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.284202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.354854 (E_RNA) where: Base-Base interactions energy: -206.568 where: short stacking energy: -87.207 Base-Backbone interact. energy: -0.099 local terms energy: -116.687357 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -310.116718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.116718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.470908 (E_RNA) where: Base-Base interactions energy: -202.564 where: short stacking energy: -89.681 Base-Backbone interact. energy: -0.321 local terms energy: -107.586130 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -299.629012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.629012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.149909 (E_RNA) where: Base-Base interactions energy: -184.432 where: short stacking energy: -70.831 Base-Backbone interact. energy: 0.487 local terms energy: -116.204687 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -365.155303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.155303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.185789 (E_RNA) where: Base-Base interactions energy: -235.357 where: short stacking energy: -98.922 Base-Backbone interact. energy: -0.127 local terms energy: -129.702142 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. 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: -366.141539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.141539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.394909 (E_RNA) where: Base-Base interactions energy: -230.228 where: short stacking energy: -102.135 Base-Backbone interact. energy: -0.214 local terms energy: -135.953505 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -354.597342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.597342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.037595 (E_RNA) where: Base-Base interactions energy: -230.410 where: short stacking energy: -110.475 Base-Backbone interact. energy: -3.141 local terms energy: -121.485841 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -345.982139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.982139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.152899 (E_RNA) where: Base-Base interactions energy: -219.270 where: short stacking energy: -95.282 Base-Backbone interact. energy: 0.079 local terms energy: -126.961419 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -327.617663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.617663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.676907 (E_RNA) where: Base-Base interactions energy: -213.738 where: short stacking energy: -88.767 Base-Backbone interact. energy: -0.047 local terms energy: -113.891465 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -330.901784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.901784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.279921 (E_RNA) where: Base-Base interactions energy: -209.379 where: short stacking energy: -92.073 Base-Backbone interact. energy: -0.076 local terms energy: -121.824745 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -321.408429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.408429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.734318 (E_RNA) where: Base-Base interactions energy: -193.820 where: short stacking energy: -81.712 Base-Backbone interact. energy: -0.300 local terms energy: -127.614808 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -317.985154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.985154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.120017 (E_RNA) where: Base-Base interactions energy: -205.678 where: short stacking energy: -85.471 Base-Backbone interact. energy: -0.783 local terms energy: -111.659403 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -313.928037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.928037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.211430 (E_RNA) where: Base-Base interactions energy: -197.686 where: short stacking energy: -79.648 Base-Backbone interact. energy: -1.839 local terms energy: -114.686869 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -300.550758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.550758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.717785 (E_RNA) where: Base-Base interactions energy: -190.854 where: short stacking energy: -74.000 Base-Backbone interact. energy: -0.750 local terms energy: -109.113522 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -364.606616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.606616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.656136 (E_RNA) where: Base-Base interactions energy: -229.201 where: short stacking energy: -93.120 Base-Backbone interact. energy: -0.616 local terms energy: -134.838833 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -356.188543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.188543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.575239 (E_RNA) where: Base-Base interactions energy: -226.277 where: short stacking energy: -101.476 Base-Backbone interact. energy: -0.345 local terms energy: -129.953822 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -353.296906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.296906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.076963 (E_RNA) where: Base-Base interactions energy: -219.812 where: short stacking energy: -91.566 Base-Backbone interact. energy: -1.166 local terms energy: -133.099447 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -344.670953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.670953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.135383 (E_RNA) where: Base-Base interactions energy: -211.526 where: short stacking energy: -90.135 Base-Backbone interact. energy: -0.922 local terms energy: -132.687663 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.464 (S_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: 248 Temperature: 1.100000 Total energy: -341.284400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.284400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.570013 (E_RNA) where: Base-Base interactions energy: -217.842 where: short stacking energy: -94.088 Base-Backbone interact. energy: -0.146 local terms energy: -123.582596 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.286 (S_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: 248 Temperature: 1.150000 Total energy: -332.576730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.576730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.633784 (E_RNA) where: Base-Base interactions energy: -220.767 where: short stacking energy: -96.418 Base-Backbone interact. energy: 0.531 local terms energy: -112.398445 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.057 (S_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: 248 Temperature: 1.200000 Total energy: -331.655816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.655816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.998641 (E_RNA) where: Base-Base interactions energy: -224.770 where: short stacking energy: -97.424 Base-Backbone interact. energy: -1.413 local terms energy: -105.815300 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -317.514220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.514220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.677043 (E_RNA) where: Base-Base interactions energy: -223.153 where: short stacking energy: -90.923 Base-Backbone interact. energy: 0.772 local terms energy: -95.296379 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -310.316828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.316828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.659813 (E_RNA) where: Base-Base interactions energy: -212.794 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.323 local terms energy: -97.543031 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -317.490100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.490100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.234374 (E_RNA) where: Base-Base interactions energy: -209.745 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.525 local terms energy: -107.963675 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -370.961693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.961693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.301992 (E_RNA) where: Base-Base interactions energy: -238.146 where: short stacking energy: -102.241 Base-Backbone interact. energy: -2.035 local terms energy: -131.120848 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -362.982691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.982691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.477786 (E_RNA) where: Base-Base interactions energy: -241.285 where: short stacking energy: -104.084 Base-Backbone interact. energy: -0.461 local terms energy: -121.731207 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -351.104543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.104543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.271147 (E_RNA) where: Base-Base interactions energy: -228.797 where: short stacking energy: -94.896 Base-Backbone interact. energy: -0.118 local terms energy: -122.356027 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -351.288713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.288713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.513777 (E_RNA) where: Base-Base interactions energy: -222.506 where: short stacking energy: -94.173 Base-Backbone interact. energy: 1.651 local terms energy: -130.659008 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.225 (S_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: 249 Temperature: 1.100000 Total energy: -337.326467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.326467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.506627 (E_RNA) where: Base-Base interactions energy: -216.027 where: short stacking energy: -86.817 Base-Backbone interact. energy: 0.348 local terms energy: -121.827254 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -343.667365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.667365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.736941 (E_RNA) where: Base-Base interactions energy: -227.446 where: short stacking energy: -97.452 Base-Backbone interact. energy: 0.311 local terms energy: -116.601495 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -316.516472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.516472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.888088 (E_RNA) where: Base-Base interactions energy: -198.983 where: short stacking energy: -86.105 Base-Backbone interact. energy: -0.960 local terms energy: -116.945346 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -309.075016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.075016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.350299 (E_RNA) where: Base-Base interactions energy: -206.533 where: short stacking energy: -83.154 Base-Backbone interact. energy: -0.316 local terms energy: -102.501299 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -303.885770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.885770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.024127 (E_RNA) where: Base-Base interactions energy: -201.251 where: short stacking energy: -80.502 Base-Backbone interact. energy: -0.840 local terms energy: -102.933881 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -300.251734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.251734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.679859 (E_RNA) where: Base-Base interactions energy: -190.698 where: short stacking energy: -83.857 Base-Backbone interact. energy: 0.075 local terms energy: -110.057077 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -375.866287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.866287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.947410 (E_RNA) where: Base-Base interactions energy: -240.342 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.175 local terms energy: -135.430883 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -369.934649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.934649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.944424 (E_RNA) where: Base-Base interactions energy: -237.766 where: short stacking energy: -106.025 Base-Backbone interact. energy: -1.775 local terms energy: -130.404180 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -342.789925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.789925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.263873 (E_RNA) where: Base-Base interactions energy: -216.378 where: short stacking energy: -86.727 Base-Backbone interact. energy: -0.936 local terms energy: -125.949239 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.474 (S_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: 250 Temperature: 1.050000 Total energy: -347.419541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.419541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.579856 (E_RNA) where: Base-Base interactions energy: -229.970 where: short stacking energy: -96.685 Base-Backbone interact. energy: 0.868 local terms energy: -118.478413 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.160 (S_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: 250 Temperature: 1.100000 Total energy: -331.075260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.075260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.292598 (E_RNA) where: Base-Base interactions energy: -207.479 where: short stacking energy: -86.857 Base-Backbone interact. energy: -1.301 local terms energy: -122.512157 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -337.142011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.142011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.435139 (E_RNA) where: Base-Base interactions energy: -215.917 where: short stacking energy: -93.286 Base-Backbone interact. energy: -0.192 local terms energy: -121.326561 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -328.851712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.851712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.072068 (E_RNA) where: Base-Base interactions energy: -207.453 where: short stacking energy: -91.464 Base-Backbone interact. energy: -0.144 local terms energy: -121.475410 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -315.339522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.339522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.718779 (E_RNA) where: Base-Base interactions energy: -189.423 where: short stacking energy: -81.751 Base-Backbone interact. energy: -1.465 local terms energy: -124.830929 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -316.462412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.462412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.616746 (E_RNA) where: Base-Base interactions energy: -210.978 where: short stacking energy: -86.193 Base-Backbone interact. energy: 1.732 local terms energy: -107.371321 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -306.815164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.815164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.255913 (E_RNA) where: Base-Base interactions energy: -200.063 where: short stacking energy: -74.275 Base-Backbone interact. energy: -1.140 local terms energy: -106.053487 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -376.634877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.634877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.953212 (E_RNA) where: Base-Base interactions energy: -239.481 where: short stacking energy: -112.635 Base-Backbone interact. energy: -0.015 local terms energy: -137.457614 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -357.284876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.284876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.358842 (E_RNA) where: Base-Base interactions energy: -221.093 where: short stacking energy: -94.318 Base-Backbone interact. energy: -0.040 local terms energy: -136.226559 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -358.476934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.476934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.513828 (E_RNA) where: Base-Base interactions energy: -234.918 where: short stacking energy: -108.923 Base-Backbone interact. energy: -0.285 local terms energy: -123.310856 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -348.502329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.502329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.872759 (E_RNA) where: Base-Base interactions energy: -220.297 where: short stacking energy: -95.435 Base-Backbone interact. energy: -0.383 local terms energy: -128.192615 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -344.005502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.005502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.200382 (E_RNA) where: Base-Base interactions energy: -223.904 where: short stacking energy: -101.732 Base-Backbone interact. energy: -0.205 local terms energy: -120.091933 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.195 (S_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: -336.474744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.474744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.960582 (E_RNA) where: Base-Base interactions energy: -215.869 where: short stacking energy: -91.278 Base-Backbone interact. energy: 0.047 local terms energy: -121.138487 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.486 (S_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: 251 Temperature: 1.200000 Total energy: -329.027997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.027997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.298573 (E_RNA) where: Base-Base interactions energy: -214.098 where: short stacking energy: -88.920 Base-Backbone interact. energy: -0.067 local terms energy: -115.134230 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -315.673183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.673183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.726629 (E_RNA) where: Base-Base interactions energy: -211.672 where: short stacking energy: -81.089 Base-Backbone interact. energy: -0.201 local terms energy: -103.853607 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -314.865081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.865081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.284955 (E_RNA) where: Base-Base interactions energy: -206.300 where: short stacking energy: -87.831 Base-Backbone interact. energy: -0.306 local terms energy: -108.679316 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.420 (S_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: 251 Temperature: 1.350000 Total energy: -307.279021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.279021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.293692 (E_RNA) where: Base-Base interactions energy: -200.879 where: short stacking energy: -81.255 Base-Backbone interact. energy: -0.295 local terms energy: -106.119324 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.015 (S_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: 252 Temperature: 0.900000 Total energy: -381.647203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.647203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.980244 (E_RNA) where: Base-Base interactions energy: -241.158 where: short stacking energy: -112.899 Base-Backbone interact. energy: -1.292 local terms energy: -139.529999 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -366.402168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.402168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.655696 (E_RNA) where: Base-Base interactions energy: -226.665 where: short stacking energy: -100.601 Base-Backbone interact. energy: -1.976 local terms energy: -138.014668 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -348.527702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.527702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.766514 (E_RNA) where: Base-Base interactions energy: -211.113 where: short stacking energy: -84.425 Base-Backbone interact. energy: -1.082 local terms energy: -136.571153 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -342.914478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.914478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.106124 (E_RNA) where: Base-Base interactions energy: -227.890 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.349 local terms energy: -114.867178 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -347.267370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.267370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.315452 (E_RNA) where: Base-Base interactions energy: -220.997 where: short stacking energy: -90.347 Base-Backbone interact. energy: 0.906 local terms energy: -127.224368 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -339.820169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.820169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.059720 (E_RNA) where: Base-Base interactions energy: -219.464 where: short stacking energy: -95.053 Base-Backbone interact. energy: -1.246 local terms energy: -119.350175 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.240 (S_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: 252 Temperature: 1.200000 Total energy: -314.823083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.823083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.080243 (E_RNA) where: Base-Base interactions energy: -199.976 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.564 local terms energy: -114.540655 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -316.293679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.293679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.484264 (E_RNA) where: Base-Base interactions energy: -206.372 where: short stacking energy: -82.341 Base-Backbone interact. energy: -1.219 local terms energy: -108.893269 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.191 (S_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: 252 Temperature: 1.300000 Total energy: -303.216916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.216916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.342293 (E_RNA) where: Base-Base interactions energy: -202.033 where: short stacking energy: -84.443 Base-Backbone interact. energy: 1.124 local terms energy: -102.433121 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -293.066437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.066437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.149532 (E_RNA) where: Base-Base interactions energy: -195.157 where: short stacking energy: -76.562 Base-Backbone interact. energy: -0.894 local terms energy: -97.098665 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -385.183753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.183753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.429753 (E_RNA) where: Base-Base interactions energy: -252.331 where: short stacking energy: -113.175 Base-Backbone interact. energy: -1.254 local terms energy: -131.844742 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.246 (S_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: 253 Temperature: 0.950000 Total energy: -369.673248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.673248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.711468 (E_RNA) where: Base-Base interactions energy: -232.516 where: short stacking energy: -97.791 Base-Backbone interact. energy: -0.182 local terms energy: -137.013449 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -363.304248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.304248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.403584 (E_RNA) where: Base-Base interactions energy: -233.184 where: short stacking energy: -102.304 Base-Backbone interact. energy: -0.464 local terms energy: -129.755651 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -355.215015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.215015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.359924 (E_RNA) where: Base-Base interactions energy: -231.242 where: short stacking energy: -101.108 Base-Backbone interact. energy: -0.255 local terms energy: -123.863249 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -335.542188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.542188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.623043 (E_RNA) where: Base-Base interactions energy: -217.112 where: short stacking energy: -87.349 Base-Backbone interact. energy: 0.040 local terms energy: -118.550255 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.081 (S_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: 253 Temperature: 1.150000 Total energy: -333.291334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.291334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.566836 (E_RNA) where: Base-Base interactions energy: -213.617 where: short stacking energy: -90.823 Base-Backbone interact. energy: -2.432 local terms energy: -117.517901 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -325.096433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.096433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.141192 (E_RNA) where: Base-Base interactions energy: -213.432 where: short stacking energy: -86.485 Base-Backbone interact. energy: 1.121 local terms energy: -112.830823 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -315.192673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.192673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.638037 (E_RNA) where: Base-Base interactions energy: -204.811 where: short stacking energy: -88.371 Base-Backbone interact. energy: -0.837 local terms energy: -109.990052 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -307.566322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.566322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.698789 (E_RNA) where: Base-Base interactions energy: -202.862 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.529 local terms energy: -104.307903 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -306.436741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.436741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.622813 (E_RNA) where: Base-Base interactions energy: -203.012 where: short stacking energy: -83.425 Base-Backbone interact. energy: 0.590 local terms energy: -104.201045 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. 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: -377.054767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.054767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.148266 (E_RNA) where: Base-Base interactions energy: -236.761 where: short stacking energy: -106.368 Base-Backbone interact. energy: -1.591 local terms energy: -138.796124 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.093 (S_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: 254 Temperature: 0.950000 Total energy: -371.127260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.127260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.260130 (E_RNA) where: Base-Base interactions energy: -233.756 where: short stacking energy: -107.895 Base-Backbone interact. energy: -0.180 local terms energy: -137.323813 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -360.463306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.463306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.862830 (E_RNA) where: Base-Base interactions energy: -233.008 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.492 local terms energy: -127.363135 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.400 (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: 254 Temperature: 1.050000 Total energy: -345.063088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.063088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.314215 (E_RNA) where: Base-Base interactions energy: -225.527 where: short stacking energy: -98.209 Base-Backbone interact. energy: -0.888 local terms energy: -118.898854 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -329.580429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.580429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.856258 (E_RNA) where: Base-Base interactions energy: -212.320 where: short stacking energy: -91.643 Base-Backbone interact. energy: -0.364 local terms energy: -117.172275 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -349.013680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.013680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.088807 (E_RNA) where: Base-Base interactions energy: -239.636 where: short stacking energy: -106.405 Base-Backbone interact. energy: -0.018 local terms energy: -109.435297 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -333.085322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.085322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.205941 (E_RNA) where: Base-Base interactions energy: -212.890 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.090 local terms energy: -120.226119 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.121 (S_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: 254 Temperature: 1.250000 Total energy: -321.510040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.510040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.714987 (E_RNA) where: Base-Base interactions energy: -204.591 where: short stacking energy: -73.451 Base-Backbone interact. energy: 0.108 local terms energy: -117.231380 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -308.467892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.467892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.999507 (E_RNA) where: Base-Base interactions energy: -203.802 where: short stacking energy: -82.193 Base-Backbone interact. energy: -0.197 local terms energy: -105.000126 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -293.106028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.106028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.434790 (E_RNA) where: Base-Base interactions energy: -184.458 where: short stacking energy: -74.010 Base-Backbone interact. energy: 1.425 local terms energy: -110.401448 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -373.943988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.943988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.140064 (E_RNA) where: Base-Base interactions energy: -229.597 where: short stacking energy: -102.624 Base-Backbone interact. energy: -0.772 local terms energy: -143.770713 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -373.022235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.022235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.674930 (E_RNA) where: Base-Base interactions energy: -228.778 where: short stacking energy: -100.305 Base-Backbone interact. energy: -1.638 local terms energy: -143.259187 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -351.111957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.111957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.693095 (E_RNA) where: Base-Base interactions energy: -225.494 where: short stacking energy: -95.164 Base-Backbone interact. energy: -0.419 local terms energy: -125.780146 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -347.077241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.077241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.311300 (E_RNA) where: Base-Base interactions energy: -219.771 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.245 local terms energy: -127.295554 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -332.786183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.786183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.854156 (E_RNA) where: Base-Base interactions energy: -205.146 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.150 local terms energy: -127.558673 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -338.650513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.650513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.977189 (E_RNA) where: Base-Base interactions energy: -208.412 where: short stacking energy: -82.109 Base-Backbone interact. energy: -0.431 local terms energy: -130.134428 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -327.000952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.000952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.332975 (E_RNA) where: Base-Base interactions energy: -210.000 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.853 local terms energy: -116.480492 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -313.656920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.656920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.894503 (E_RNA) where: Base-Base interactions energy: -205.585 where: short stacking energy: -84.105 Base-Backbone interact. energy: -0.291 local terms energy: -108.017712 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -318.146844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.146844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.276429 (E_RNA) where: Base-Base interactions energy: -209.471 where: short stacking energy: -87.942 Base-Backbone interact. energy: -0.893 local terms energy: -107.912380 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -306.179964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.179964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.396061 (E_RNA) where: Base-Base interactions energy: -208.047 where: short stacking energy: -81.222 Base-Backbone interact. energy: -0.499 local terms energy: -97.850561 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -380.295306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.295306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.562287 (E_RNA) where: Base-Base interactions energy: -242.185 where: short stacking energy: -113.453 Base-Backbone interact. energy: -0.013 local terms energy: -138.364532 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -364.303711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.303711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.418983 (E_RNA) where: Base-Base interactions energy: -228.157 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.467 local terms energy: -135.795852 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -357.793152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.793152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.860740 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -89.965 Base-Backbone interact. energy: 0.356 local terms energy: -135.070471 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -340.601285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.601285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.865379 (E_RNA) where: Base-Base interactions energy: -211.157 where: short stacking energy: -81.262 Base-Backbone interact. energy: -0.800 local terms energy: -128.908001 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -345.804624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.804624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129840 (E_RNA) where: Base-Base interactions energy: -219.226 where: short stacking energy: -97.342 Base-Backbone interact. energy: -0.128 local terms energy: -126.775976 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -331.617096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.617096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.771564 (E_RNA) where: Base-Base interactions energy: -211.473 where: short stacking energy: -90.419 Base-Backbone interact. energy: -0.297 local terms energy: -120.001898 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -336.436195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.436195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.565992 (E_RNA) where: Base-Base interactions energy: -225.412 where: short stacking energy: -95.667 Base-Backbone interact. energy: -0.959 local terms energy: -110.195422 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.130 (S_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: 256 Temperature: 1.250000 Total energy: -315.562606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.562606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.742029 (E_RNA) where: Base-Base interactions energy: -198.588 where: short stacking energy: -76.265 Base-Backbone interact. energy: -0.130 local terms energy: -117.023801 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -317.343471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.343471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.706770 (E_RNA) where: Base-Base interactions energy: -206.604 where: short stacking energy: -84.519 Base-Backbone interact. energy: 0.009 local terms energy: -111.110965 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -299.715112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.715112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.741929 (E_RNA) where: Base-Base interactions energy: -196.247 where: short stacking energy: -71.384 Base-Backbone interact. energy: -0.329 local terms energy: -103.165409 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -371.968689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.968689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.068459 (E_RNA) where: Base-Base interactions energy: -235.556 where: short stacking energy: -102.700 Base-Backbone interact. energy: -1.924 local terms energy: -134.588633 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -376.123388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.123388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.299806 (E_RNA) where: Base-Base interactions energy: -231.054 where: short stacking energy: -108.508 Base-Backbone interact. energy: -0.921 local terms energy: -144.325294 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.176 (S_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: 257 Temperature: 1.000000 Total energy: -365.330647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.330647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.406923 (E_RNA) where: Base-Base interactions energy: -232.544 where: short stacking energy: -104.447 Base-Backbone interact. energy: -0.260 local terms energy: -132.602908 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -339.118777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.118777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.320948 (E_RNA) where: Base-Base interactions energy: -218.205 where: short stacking energy: -91.462 Base-Backbone interact. energy: -0.869 local terms energy: -120.246940 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -338.104523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.104523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.702216 (E_RNA) where: Base-Base interactions energy: -215.979 where: short stacking energy: -92.679 Base-Backbone interact. energy: -0.911 local terms energy: -121.812426 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -329.364208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.364208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.531222 (E_RNA) where: Base-Base interactions energy: -211.405 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.636 local terms energy: -117.489976 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -320.593494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.593494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.702692 (E_RNA) where: Base-Base interactions energy: -206.736 where: short stacking energy: -84.594 Base-Backbone interact. energy: -0.244 local terms energy: -113.722865 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.109 (S_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: 257 Temperature: 1.250000 Total energy: -324.587502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.587502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.979856 (E_RNA) where: Base-Base interactions energy: -213.784 where: short stacking energy: -92.978 Base-Backbone interact. energy: -0.262 local terms energy: -110.933456 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -313.830158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.830158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.245132 (E_RNA) where: Base-Base interactions energy: -213.881 where: short stacking energy: -88.908 Base-Backbone interact. energy: 0.512 local terms energy: -100.876493 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -309.173169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.173169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.511250 (E_RNA) where: Base-Base interactions energy: -205.048 where: short stacking energy: -78.470 Base-Backbone interact. energy: -1.237 local terms energy: -103.226502 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -368.164878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.164878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.170060 (E_RNA) where: Base-Base interactions energy: -229.244 where: short stacking energy: -101.229 Base-Backbone interact. energy: -1.703 local terms energy: -137.222510 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -366.131773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.131773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.291209 (E_RNA) where: Base-Base interactions energy: -228.425 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.577 local terms energy: -137.289186 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -351.299216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.299216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.404615 (E_RNA) where: Base-Base interactions energy: -226.039 where: short stacking energy: -95.458 Base-Backbone interact. energy: -1.524 local terms energy: -123.841982 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.105 (S_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: 258 Temperature: 1.050000 Total energy: -344.412461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.412461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.567960 (E_RNA) where: Base-Base interactions energy: -219.775 where: short stacking energy: -103.476 Base-Backbone interact. energy: -0.590 local terms energy: -124.202649 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.155 (S_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: 258 Temperature: 1.100000 Total energy: -338.580292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.580292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.696858 (E_RNA) where: Base-Base interactions energy: -221.907 where: short stacking energy: -97.502 Base-Backbone interact. energy: -0.002 local terms energy: -116.787868 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -344.287652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.287652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.674731 (E_RNA) where: Base-Base interactions energy: -225.089 where: short stacking energy: -102.695 Base-Backbone interact. energy: -0.352 local terms energy: -119.233452 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -320.871528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.871528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.916135 (E_RNA) where: Base-Base interactions energy: -202.592 where: short stacking energy: -86.696 Base-Backbone interact. energy: -0.672 local terms energy: -117.652174 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -314.697560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.697560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.020954 (E_RNA) where: Base-Base interactions energy: -205.180 where: short stacking energy: -91.095 Base-Backbone interact. energy: 0.898 local terms energy: -110.739645 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -317.104518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.104518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.130787 (E_RNA) where: Base-Base interactions energy: -202.446 where: short stacking energy: -89.676 Base-Backbone interact. energy: -0.235 local terms energy: -114.449833 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -299.379621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.379621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.718774 (E_RNA) where: Base-Base interactions energy: -204.707 where: short stacking energy: -87.683 Base-Backbone interact. energy: -0.282 local terms energy: -94.729293 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -363.132284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.132284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.706045 (E_RNA) where: Base-Base interactions energy: -235.249 where: short stacking energy: -105.481 Base-Backbone interact. energy: 0.516 local terms energy: -128.973073 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -358.799994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.799994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.902064 (E_RNA) where: Base-Base interactions energy: -221.241 where: short stacking energy: -89.856 Base-Backbone interact. energy: -2.363 local terms energy: -135.298871 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -344.858359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.858359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.002683 (E_RNA) where: Base-Base interactions energy: -214.971 where: short stacking energy: -89.109 Base-Backbone interact. energy: 0.499 local terms energy: -130.530628 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.144 (S_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: 259 Temperature: 1.050000 Total energy: -356.358821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.358821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.463750 (E_RNA) where: Base-Base interactions energy: -225.220 where: short stacking energy: -94.213 Base-Backbone interact. energy: -0.961 local terms energy: -130.282795 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -342.802748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.802748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.212046 (E_RNA) where: Base-Base interactions energy: -216.405 where: short stacking energy: -89.228 Base-Backbone interact. energy: -0.967 local terms energy: -125.840478 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -338.287193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.287193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.500516 (E_RNA) where: Base-Base interactions energy: -216.819 where: short stacking energy: -100.707 Base-Backbone interact. energy: -0.683 local terms energy: -120.997755 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.213 (S_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: 259 Temperature: 1.200000 Total energy: -328.666449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.666449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.894920 (E_RNA) where: Base-Base interactions energy: -213.701 where: short stacking energy: -91.638 Base-Backbone interact. energy: 0.111 local terms energy: -115.304972 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -307.664315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.664315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.008693 (E_RNA) where: Base-Base interactions energy: -208.753 where: short stacking energy: -84.901 Base-Backbone interact. energy: -0.567 local terms energy: -98.688266 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -307.535612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.535612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.155135 (E_RNA) where: Base-Base interactions energy: -205.222 where: short stacking energy: -85.382 Base-Backbone interact. energy: 2.089 local terms energy: -105.021812 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.620 (S_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: 259 Temperature: 1.350000 Total energy: -307.612231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.612231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.152929 (E_RNA) where: Base-Base interactions energy: -199.607 where: short stacking energy: -78.785 Base-Backbone interact. energy: -0.592 local terms energy: -107.954449 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -373.011645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.011645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.240461 (E_RNA) where: Base-Base interactions energy: -240.901 where: short stacking energy: -107.271 Base-Backbone interact. energy: -1.333 local terms energy: -131.007081 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -360.139168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.139168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.168944 (E_RNA) where: Base-Base interactions energy: -234.951 where: short stacking energy: -104.349 Base-Backbone interact. energy: -0.924 local terms energy: -124.293624 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.030 (S_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: 260 Temperature: 1.000000 Total energy: -358.465654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.465654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.562348 (E_RNA) where: Base-Base interactions energy: -231.613 where: short stacking energy: -101.188 Base-Backbone interact. energy: 0.787 local terms energy: -127.735942 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -355.313275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.313275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.701520 (E_RNA) where: Base-Base interactions energy: -227.392 where: short stacking energy: -99.733 Base-Backbone interact. energy: -0.733 local terms energy: -127.575847 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -340.465295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.465295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.638986 (E_RNA) where: Base-Base interactions energy: -219.604 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.396 local terms energy: -120.638392 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -331.137298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.137298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.371681 (E_RNA) where: Base-Base interactions energy: -211.658 where: short stacking energy: -80.310 Base-Backbone interact. energy: -0.110 local terms energy: -119.604113 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -337.361479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.361479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.606025 (E_RNA) where: Base-Base interactions energy: -222.350 where: short stacking energy: -97.720 Base-Backbone interact. energy: -0.467 local terms energy: -114.789052 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.245 (S_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: 260 Temperature: 1.250000 Total energy: -314.381765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.381765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.688912 (E_RNA) where: Base-Base interactions energy: -208.360 where: short stacking energy: -85.943 Base-Backbone interact. energy: -0.498 local terms energy: -105.830820 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.307 (S_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: 260 Temperature: 1.300000 Total energy: -305.066815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.066815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.115705 (E_RNA) where: Base-Base interactions energy: -194.035 where: short stacking energy: -87.131 Base-Backbone interact. energy: -1.629 local terms energy: -109.451714 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.049 (S_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: 260 Temperature: 1.350000 Total energy: -315.954635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.954635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.045545 (E_RNA) where: Base-Base interactions energy: -202.783 where: short stacking energy: -84.715 Base-Backbone interact. energy: -0.789 local terms energy: -112.473746 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -379.941068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.941068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.088446 (E_RNA) where: Base-Base interactions energy: -239.689 where: short stacking energy: -106.390 Base-Backbone interact. energy: -1.984 local terms energy: -138.415407 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -367.222488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.222488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.262632 (E_RNA) where: Base-Base interactions energy: -229.154 where: short stacking energy: -98.433 Base-Backbone interact. energy: -1.236 local terms energy: -136.871957 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.040 (S_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: 261 Temperature: 1.000000 Total energy: -358.941481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.941481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.081650 (E_RNA) where: Base-Base interactions energy: -230.326 where: short stacking energy: -101.255 Base-Backbone interact. energy: -1.042 local terms energy: -127.713670 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.140 (S_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: 261 Temperature: 1.050000 Total energy: -349.555516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.555516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.619611 (E_RNA) where: Base-Base interactions energy: -224.956 where: short stacking energy: -101.517 Base-Backbone interact. energy: -1.509 local terms energy: -123.154214 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -351.937793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.937793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.335400 (E_RNA) where: Base-Base interactions energy: -219.224 where: short stacking energy: -93.358 Base-Backbone interact. energy: 0.399 local terms energy: -133.510509 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -338.201979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.201979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.361862 (E_RNA) where: Base-Base interactions energy: -223.602 where: short stacking energy: -90.571 Base-Backbone interact. energy: -1.852 local terms energy: -112.907867 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.160 (S_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: 261 Temperature: 1.200000 Total energy: -324.361412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.361412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.384567 (E_RNA) where: Base-Base interactions energy: -207.346 where: short stacking energy: -81.223 Base-Backbone interact. energy: -0.814 local terms energy: -116.224872 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.023 (S_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: 261 Temperature: 1.250000 Total energy: -326.578815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.578815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.807195 (E_RNA) where: Base-Base interactions energy: -215.193 where: short stacking energy: -87.982 Base-Backbone interact. energy: -0.573 local terms energy: -111.040813 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -299.848043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.848043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.079683 (E_RNA) where: Base-Base interactions energy: -199.946 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.533 local terms energy: -99.601172 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -297.914731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.914731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.112171 (E_RNA) where: Base-Base interactions energy: -196.045 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.146 local terms energy: -101.921082 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -375.918139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.918139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.177471 (E_RNA) where: Base-Base interactions energy: -245.870 where: short stacking energy: -115.676 Base-Backbone interact. energy: -1.519 local terms energy: -128.789076 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -359.811903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.811903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.850614 (E_RNA) where: Base-Base interactions energy: -229.905 where: short stacking energy: -101.453 Base-Backbone interact. energy: -0.359 local terms energy: -129.586506 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -350.827073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.827073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.989878 (E_RNA) where: Base-Base interactions energy: -226.026 where: short stacking energy: -90.791 Base-Backbone interact. energy: -0.807 local terms energy: -124.157212 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.163 (S_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: 262 Temperature: 1.050000 Total energy: -351.983062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.983062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.337816 (E_RNA) where: Base-Base interactions energy: -223.969 where: short stacking energy: -103.176 Base-Backbone interact. energy: -0.548 local terms energy: -127.820745 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -334.393053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.393053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.583129 (E_RNA) where: Base-Base interactions energy: -214.059 where: short stacking energy: -93.927 Base-Backbone interact. energy: -0.333 local terms energy: -120.190495 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.190 (S_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: 262 Temperature: 1.150000 Total energy: -333.954560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.954560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.049212 (E_RNA) where: Base-Base interactions energy: -225.581 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.118 local terms energy: -108.349437 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 0.095 (S_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: 262 Temperature: 1.200000 Total energy: -324.161975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.161975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.401205 (E_RNA) where: Base-Base interactions energy: -210.717 where: short stacking energy: -93.647 Base-Backbone interact. energy: -0.099 local terms energy: -113.585557 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -317.744505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.744505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.953021 (E_RNA) where: Base-Base interactions energy: -197.757 where: short stacking energy: -78.519 Base-Backbone interact. energy: 0.020 local terms energy: -120.215943 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -309.372058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.372058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.822600 (E_RNA) where: Base-Base interactions energy: -194.190 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.557 local terms energy: -115.075563 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -295.885479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.885479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.054880 (E_RNA) where: Base-Base interactions energy: -187.414 where: short stacking energy: -76.575 Base-Backbone interact. energy: 0.445 local terms energy: -109.085245 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -384.914926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.914926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.152580 (E_RNA) where: Base-Base interactions energy: -249.153 where: short stacking energy: -109.266 Base-Backbone interact. energy: -1.133 local terms energy: -134.866842 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -360.436431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.436431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.564231 (E_RNA) where: Base-Base interactions energy: -230.000 where: short stacking energy: -96.821 Base-Backbone interact. energy: -1.047 local terms energy: -129.516975 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -353.160035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.160035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.264434 (E_RNA) where: Base-Base interactions energy: -223.092 where: short stacking energy: -99.268 Base-Backbone interact. energy: -0.386 local terms energy: -129.786348 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -347.160195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.160195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.604297 (E_RNA) where: Base-Base interactions energy: -218.087 where: short stacking energy: -95.156 Base-Backbone interact. energy: -0.734 local terms energy: -128.782665 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.444 (S_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: 263 Temperature: 1.100000 Total energy: -341.182415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.182415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.221008 (E_RNA) where: Base-Base interactions energy: -220.154 where: short stacking energy: -97.583 Base-Backbone interact. energy: 0.436 local terms energy: -121.503303 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -326.909398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.909398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.166577 (E_RNA) where: Base-Base interactions energy: -217.179 where: short stacking energy: -94.148 Base-Backbone interact. energy: -0.555 local terms energy: -109.433032 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.257 (S_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: -322.539079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.539079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.949956 (E_RNA) where: Base-Base interactions energy: -199.545 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.041 local terms energy: -123.363889 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -324.689680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.689680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.027593 (E_RNA) where: Base-Base interactions energy: -198.406 where: short stacking energy: -75.947 Base-Backbone interact. energy: 0.500 local terms energy: -127.122015 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -318.852996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.852996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.407469 (E_RNA) where: Base-Base interactions energy: -207.009 where: short stacking energy: -84.221 Base-Backbone interact. energy: -0.251 local terms energy: -112.146997 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -302.284131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.284131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.597263 (E_RNA) where: Base-Base interactions energy: -194.285 where: short stacking energy: -77.902 Base-Backbone interact. energy: -0.194 local terms energy: -108.118001 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -418.845869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.845869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.911855 (E_RNA) where: Base-Base interactions energy: -274.145 where: short stacking energy: -121.752 Base-Backbone interact. energy: -2.167 local terms energy: -142.599687 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -354.441625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.441625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.476133 (E_RNA) where: Base-Base interactions energy: -224.820 where: short stacking energy: -98.852 Base-Backbone interact. energy: -1.799 local terms energy: -127.857990 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -361.686238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.686238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.961416 (E_RNA) where: Base-Base interactions energy: -230.793 where: short stacking energy: -101.340 Base-Backbone interact. energy: -0.858 local terms energy: -130.310794 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -351.741137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.741137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.822782 (E_RNA) where: Base-Base interactions energy: -233.419 where: short stacking energy: -103.562 Base-Backbone interact. energy: -0.634 local terms energy: -117.769687 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -352.648641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.648641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.741165 (E_RNA) where: Base-Base interactions energy: -230.369 where: short stacking energy: -95.742 Base-Backbone interact. energy: -0.841 local terms energy: -121.530543 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -334.201276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.201276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.519600 (E_RNA) where: Base-Base interactions energy: -207.399 where: short stacking energy: -84.396 Base-Backbone interact. energy: -0.589 local terms energy: -126.532154 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -328.001870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.001870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.192821 (E_RNA) where: Base-Base interactions energy: -215.888 where: short stacking energy: -95.941 Base-Backbone interact. energy: -0.255 local terms energy: -112.050645 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -320.198723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.198723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.513365 (E_RNA) where: Base-Base interactions energy: -213.874 where: short stacking energy: -93.526 Base-Backbone interact. energy: -0.208 local terms energy: -106.431485 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -307.243030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.243030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.509008 (E_RNA) where: Base-Base interactions energy: -197.284 where: short stacking energy: -78.932 Base-Backbone interact. energy: -0.949 local terms energy: -109.275943 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -302.621599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.621599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.001788 (E_RNA) where: Base-Base interactions energy: -195.924 where: short stacking energy: -80.492 Base-Backbone interact. energy: 1.778 local terms energy: -108.856735 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -403.193629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.193629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.274724 (E_RNA) where: Base-Base interactions energy: -258.787 where: short stacking energy: -117.023 Base-Backbone interact. energy: -1.813 local terms energy: -142.675241 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -377.966898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.966898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.148197 (E_RNA) where: Base-Base interactions energy: -235.855 where: short stacking energy: -103.548 Base-Backbone interact. energy: -1.218 local terms energy: -141.075048 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -352.828300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.828300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.097423 (E_RNA) where: Base-Base interactions energy: -227.259 where: short stacking energy: -96.363 Base-Backbone interact. energy: -0.233 local terms energy: -125.605659 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -350.619740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.619740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.936924 (E_RNA) where: Base-Base interactions energy: -220.509 where: short stacking energy: -93.800 Base-Backbone interact. energy: -0.096 local terms energy: -130.331510 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -343.983375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.983375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.215150 (E_RNA) where: Base-Base interactions energy: -221.607 where: short stacking energy: -103.929 Base-Backbone interact. energy: 0.581 local terms energy: -123.189812 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -337.821129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.821129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.928687 (E_RNA) where: Base-Base interactions energy: -217.716 where: short stacking energy: -93.583 Base-Backbone interact. energy: -0.593 local terms energy: -119.619327 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.108 (S_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: 265 Temperature: 1.200000 Total energy: -317.572201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.572201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.582259 (E_RNA) where: Base-Base interactions energy: -202.784 where: short stacking energy: -78.570 Base-Backbone interact. energy: -0.635 local terms energy: -114.163577 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -324.344633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.344633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.622592 (E_RNA) where: Base-Base interactions energy: -203.595 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.198 local terms energy: -120.830172 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -316.252060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.252060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.253239 (E_RNA) where: Base-Base interactions energy: -214.461 where: short stacking energy: -87.881 Base-Backbone interact. energy: -0.102 local terms energy: -101.690078 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -311.342169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.342169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.390144 (E_RNA) where: Base-Base interactions energy: -205.520 where: short stacking energy: -78.680 Base-Backbone interact. energy: -0.169 local terms energy: -105.701637 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -362.276586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.276586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.448433 (E_RNA) where: Base-Base interactions energy: -227.921 where: short stacking energy: -101.878 Base-Backbone interact. energy: -0.306 local terms energy: -134.221217 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -360.448654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.448654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.701105 (E_RNA) where: Base-Base interactions energy: -231.838 where: short stacking energy: -101.851 Base-Backbone interact. energy: -0.697 local terms energy: -128.165958 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.252 (S_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: 266 Temperature: 1.000000 Total energy: -350.545089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.545089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.822823 (E_RNA) where: Base-Base interactions energy: -220.955 where: short stacking energy: -100.300 Base-Backbone interact. energy: -1.016 local terms energy: -128.852081 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -353.718098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.718098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.795570 (E_RNA) where: Base-Base interactions energy: -227.131 where: short stacking energy: -108.864 Base-Backbone interact. energy: -0.726 local terms energy: -125.938592 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -342.015606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.015606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.380413 (E_RNA) where: Base-Base interactions energy: -214.452 where: short stacking energy: -95.187 Base-Backbone interact. energy: -0.108 local terms energy: -127.820111 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.365 (S_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: 266 Temperature: 1.150000 Total energy: -318.984461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.984461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.526199 (E_RNA) where: Base-Base interactions energy: -204.272 where: short stacking energy: -83.444 Base-Backbone interact. energy: -0.881 local terms energy: -114.372780 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.542 (S_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: -326.437768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.437768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.707263 (E_RNA) where: Base-Base interactions energy: -203.306 where: short stacking energy: -81.974 Base-Backbone interact. energy: -0.867 local terms energy: -122.534515 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.269 (S_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: -321.199880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.199880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.644734 (E_RNA) where: Base-Base interactions energy: -203.093 where: short stacking energy: -86.214 Base-Backbone interact. energy: 0.469 local terms energy: -119.020607 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -312.503522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.503522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.762018 (E_RNA) where: Base-Base interactions energy: -210.701 where: short stacking energy: -81.257 Base-Backbone interact. energy: -0.292 local terms energy: -101.769282 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -296.356410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.356410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.633856 (E_RNA) where: Base-Base interactions energy: -186.601 where: short stacking energy: -77.939 Base-Backbone interact. energy: -0.957 local terms energy: -109.075926 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -375.417135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.417135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.514928 (E_RNA) where: Base-Base interactions energy: -236.803 where: short stacking energy: -108.362 Base-Backbone interact. energy: -1.856 local terms energy: -136.856224 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -362.860358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.860358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.949863 (E_RNA) where: Base-Base interactions energy: -229.599 where: short stacking energy: -102.618 Base-Backbone interact. energy: -0.597 local terms energy: -132.754241 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -351.944140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.944140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.014850 (E_RNA) where: Base-Base interactions energy: -215.102 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.116 local terms energy: -136.796415 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.071 (S_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: 267 Temperature: 1.050000 Total energy: -342.690492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.690492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.842152 (E_RNA) where: Base-Base interactions energy: -215.735 where: short stacking energy: -85.663 Base-Backbone interact. energy: 0.011 local terms energy: -127.117855 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.152 (S_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: 267 Temperature: 1.100000 Total energy: -347.505859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.505859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.561538 (E_RNA) where: Base-Base interactions energy: -224.752 where: short stacking energy: -97.664 Base-Backbone interact. energy: -0.789 local terms energy: -122.020263 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -329.773836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.773836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.357361 (E_RNA) where: Base-Base interactions energy: -213.125 where: short stacking energy: -89.977 Base-Backbone interact. energy: -0.143 local terms energy: -117.089259 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.584 (S_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: 267 Temperature: 1.200000 Total energy: -326.293655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.293655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.411958 (E_RNA) where: Base-Base interactions energy: -211.316 where: short stacking energy: -87.180 Base-Backbone interact. energy: -0.143 local terms energy: -114.953366 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.118 (S_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: -312.407439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.407439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.542985 (E_RNA) where: Base-Base interactions energy: -207.430 where: short stacking energy: -81.193 Base-Backbone interact. energy: -0.369 local terms energy: -104.743996 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.136 (S_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: 267 Temperature: 1.300000 Total energy: -314.199178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.199178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.466817 (E_RNA) where: Base-Base interactions energy: -203.004 where: short stacking energy: -76.948 Base-Backbone interact. energy: -0.842 local terms energy: -110.620843 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.268 (S_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: 267 Temperature: 1.350000 Total energy: -295.993255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.993255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.420714 (E_RNA) where: Base-Base interactions energy: -193.321 where: short stacking energy: -70.766 Base-Backbone interact. energy: -0.454 local terms energy: -102.645671 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.427 (S_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: 268 Temperature: 0.900000 Total energy: -365.672440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.672440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.850374 (E_RNA) where: Base-Base interactions energy: -235.256 where: short stacking energy: -99.440 Base-Backbone interact. energy: -0.355 local terms energy: -130.239830 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -357.069231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.069231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.205597 (E_RNA) where: Base-Base interactions energy: -224.887 where: short stacking energy: -95.395 Base-Backbone interact. energy: -0.308 local terms energy: -132.010714 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.136 (S_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: 268 Temperature: 1.000000 Total energy: -363.496718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.496718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.723901 (E_RNA) where: Base-Base interactions energy: -234.716 where: short stacking energy: -107.422 Base-Backbone interact. energy: -1.540 local terms energy: -127.467910 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.227 (S_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: -351.656906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.656906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.662857 (E_RNA) where: Base-Base interactions energy: -229.239 where: short stacking energy: -100.602 Base-Backbone interact. energy: -0.231 local terms energy: -122.193038 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.006 (S_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: 268 Temperature: 1.100000 Total energy: -335.434494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.434494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.542329 (E_RNA) where: Base-Base interactions energy: -221.360 where: short stacking energy: -92.297 Base-Backbone interact. energy: 0.366 local terms energy: -114.548320 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -331.531668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.531668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.632999 (E_RNA) where: Base-Base interactions energy: -213.590 where: short stacking energy: -90.639 Base-Backbone interact. energy: -0.449 local terms energy: -117.594134 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -322.035516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.035516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.413283 (E_RNA) where: Base-Base interactions energy: -200.345 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.065 local terms energy: -122.002547 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -309.070388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.070388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.320499 (E_RNA) where: Base-Base interactions energy: -195.118 where: short stacking energy: -77.201 Base-Backbone interact. energy: -0.914 local terms energy: -113.288431 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -316.661256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.661256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.820028 (E_RNA) where: Base-Base interactions energy: -207.507 where: short stacking energy: -82.544 Base-Backbone interact. energy: -0.180 local terms energy: -109.133431 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.159 (S_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: 268 Temperature: 1.350000 Total energy: -300.701737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.701737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.000539 (E_RNA) where: Base-Base interactions energy: -188.970 where: short stacking energy: -80.511 Base-Backbone interact. energy: -0.770 local terms energy: -111.260339 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.299 (S_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: 269 Temperature: 0.900000 Total energy: -367.505687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.505687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.555844 (E_RNA) where: Base-Base interactions energy: -234.022 where: short stacking energy: -105.972 Base-Backbone interact. energy: -1.202 local terms energy: -132.332322 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -377.022535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.022535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.129554 (E_RNA) where: Base-Base interactions energy: -240.660 where: short stacking energy: -100.838 Base-Backbone interact. energy: -1.312 local terms energy: -135.157268 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -357.870711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.870711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.985035 (E_RNA) where: Base-Base interactions energy: -229.080 where: short stacking energy: -99.206 Base-Backbone interact. energy: -1.155 local terms energy: -127.749463 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -351.257376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.257376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.304304 (E_RNA) where: Base-Base interactions energy: -220.028 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.837 local terms energy: -130.438766 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.047 (S_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: 269 Temperature: 1.100000 Total energy: -343.023756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.023756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.396290 (E_RNA) where: Base-Base interactions energy: -217.402 where: short stacking energy: -89.911 Base-Backbone interact. energy: -0.552 local terms energy: -125.442735 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.373 (S_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: 269 Temperature: 1.150000 Total energy: -329.621532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.621532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.758653 (E_RNA) where: Base-Base interactions energy: -213.181 where: short stacking energy: -91.932 Base-Backbone interact. energy: -0.497 local terms energy: -116.081079 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.137 (S_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: 269 Temperature: 1.200000 Total energy: -331.447721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.447721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.551312 (E_RNA) where: Base-Base interactions energy: -212.089 where: short stacking energy: -91.741 Base-Backbone interact. energy: -0.642 local terms energy: -118.819531 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -309.613348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.613348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.656399 (E_RNA) where: Base-Base interactions energy: -209.454 where: short stacking energy: -81.340 Base-Backbone interact. energy: -1.841 local terms energy: -98.361960 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -303.804779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.804779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.053048 (E_RNA) where: Base-Base interactions energy: -197.789 where: short stacking energy: -80.156 Base-Backbone interact. energy: 0.537 local terms energy: -106.801517 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -304.509818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.509818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.605868 (E_RNA) where: Base-Base interactions energy: -206.544 where: short stacking energy: -77.939 Base-Backbone interact. energy: 0.203 local terms energy: -98.264675 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 0.096 (S_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: 270 Temperature: 0.900000 Total energy: -389.720018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.720018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.761812 (E_RNA) where: Base-Base interactions energy: -248.984 where: short stacking energy: -110.575 Base-Backbone interact. energy: -0.074 local terms energy: -140.702898 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.042 (S_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: 270 Temperature: 0.950000 Total energy: -369.264650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.264650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.288663 (E_RNA) where: Base-Base interactions energy: -241.382 where: short stacking energy: -113.199 Base-Backbone interact. energy: -0.983 local terms energy: -126.923633 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -359.559299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.559299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.749793 (E_RNA) where: Base-Base interactions energy: -226.619 where: short stacking energy: -101.511 Base-Backbone interact. energy: -0.421 local terms energy: -132.709327 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -349.607727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.607727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.810972 (E_RNA) where: Base-Base interactions energy: -225.180 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.124 local terms energy: -124.506570 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -332.090580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.090580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.257958 (E_RNA) where: Base-Base interactions energy: -224.522 where: short stacking energy: -95.821 Base-Backbone interact. energy: -0.102 local terms energy: -107.634096 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -328.197005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.197005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.266232 (E_RNA) where: Base-Base interactions energy: -209.461 where: short stacking energy: -81.464 Base-Backbone interact. energy: -2.050 local terms energy: -116.755699 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.069 (S_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: 270 Temperature: 1.200000 Total energy: -328.467961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.467961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.472945 (E_RNA) where: Base-Base interactions energy: -210.653 where: short stacking energy: -84.312 Base-Backbone interact. energy: -0.676 local terms energy: -117.144072 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -323.532845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.532845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.598692 (E_RNA) where: Base-Base interactions energy: -215.566 where: short stacking energy: -86.784 Base-Backbone interact. energy: -0.292 local terms energy: -107.740572 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 0.066 (S_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: 270 Temperature: 1.300000 Total energy: -321.392884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.392884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.065073 (E_RNA) where: Base-Base interactions energy: -205.855 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.532 local terms energy: -115.678949 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.672 (S_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: 270 Temperature: 1.350000 Total energy: -307.994343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.994343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.390760 (E_RNA) where: Base-Base interactions energy: -196.294 where: short stacking energy: -78.213 Base-Backbone interact. energy: -0.217 local terms energy: -111.880247 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -365.079844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.079844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.226081 (E_RNA) where: Base-Base interactions energy: -231.251 where: short stacking energy: -105.065 Base-Backbone interact. energy: -0.518 local terms energy: -133.457041 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -373.245851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.245851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.540424 (E_RNA) where: Base-Base interactions energy: -234.196 where: short stacking energy: -104.529 Base-Backbone interact. energy: -0.012 local terms energy: -139.332223 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -346.857070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.857070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.065741 (E_RNA) where: Base-Base interactions energy: -224.376 where: short stacking energy: -103.128 Base-Backbone interact. energy: -0.266 local terms energy: -122.424200 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -361.098221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.098221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.306333 (E_RNA) where: Base-Base interactions energy: -231.931 where: short stacking energy: -100.610 Base-Backbone interact. energy: -1.111 local terms energy: -128.264267 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -346.615962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.615962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.783741 (E_RNA) where: Base-Base interactions energy: -219.265 where: short stacking energy: -89.218 Base-Backbone interact. energy: -0.786 local terms energy: -126.732865 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -324.028919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.028919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.225393 (E_RNA) where: Base-Base interactions energy: -201.236 where: short stacking energy: -80.403 Base-Backbone interact. energy: 0.474 local terms energy: -123.464113 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -325.532822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.532822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.692166 (E_RNA) where: Base-Base interactions energy: -207.030 where: short stacking energy: -85.163 Base-Backbone interact. energy: -1.622 local terms energy: -117.040285 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -319.584271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.584271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.900434 (E_RNA) where: Base-Base interactions energy: -207.241 where: short stacking energy: -88.328 Base-Backbone interact. energy: 0.137 local terms energy: -112.796033 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -313.852336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.852336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.313031 (E_RNA) where: Base-Base interactions energy: -214.222 where: short stacking energy: -93.838 Base-Backbone interact. energy: -1.359 local terms energy: -98.731622 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -303.197080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.197080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.243530 (E_RNA) where: Base-Base interactions energy: -203.169 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.215 local terms energy: -99.859647 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -373.085582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.085582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.139799 (E_RNA) where: Base-Base interactions energy: -236.342 where: short stacking energy: -105.343 Base-Backbone interact. energy: -1.341 local terms energy: -135.456967 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -363.566822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.566822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.627489 (E_RNA) where: Base-Base interactions energy: -233.037 where: short stacking energy: -103.723 Base-Backbone interact. energy: -0.202 local terms energy: -130.388982 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -360.776262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.776262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.803452 (E_RNA) where: Base-Base interactions energy: -225.996 where: short stacking energy: -97.273 Base-Backbone interact. energy: -0.686 local terms energy: -134.120713 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -352.512098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.512098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.571300 (E_RNA) where: Base-Base interactions energy: -219.959 where: short stacking energy: -93.038 Base-Backbone interact. energy: -0.941 local terms energy: -131.671036 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -340.138284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.138284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.456533 (E_RNA) where: Base-Base interactions energy: -215.934 where: short stacking energy: -94.954 Base-Backbone interact. energy: -0.334 local terms energy: -124.188420 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -327.512622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.512622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.019289 (E_RNA) where: Base-Base interactions energy: -216.522 where: short stacking energy: -92.717 Base-Backbone interact. energy: 0.155 local terms energy: -111.652796 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.507 (S_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: -318.359218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.359218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.744074 (E_RNA) where: Base-Base interactions energy: -204.771 where: short stacking energy: -84.966 Base-Backbone interact. energy: -0.416 local terms energy: -113.557084 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -320.642832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.642832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.855243 (E_RNA) where: Base-Base interactions energy: -205.341 where: short stacking energy: -81.092 Base-Backbone interact. energy: -0.950 local terms energy: -114.564213 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -316.834328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.834328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.974102 (E_RNA) where: Base-Base interactions energy: -205.150 where: short stacking energy: -83.400 Base-Backbone interact. energy: 1.251 local terms energy: -113.075120 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.140 (S_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: 272 Temperature: 1.350000 Total energy: -305.883938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.883938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.077996 (E_RNA) where: Base-Base interactions energy: -195.949 where: short stacking energy: -77.138 Base-Backbone interact. energy: -0.866 local terms energy: -109.262602 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -369.980216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.980216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.010757 (E_RNA) where: Base-Base interactions energy: -240.778 where: short stacking energy: -108.866 Base-Backbone interact. energy: -0.275 local terms energy: -128.957210 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -357.023609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.023609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.074921 (E_RNA) where: Base-Base interactions energy: -231.538 where: short stacking energy: -100.453 Base-Backbone interact. energy: -0.242 local terms energy: -125.295573 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.051 (S_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: 273 Temperature: 1.000000 Total energy: -374.503192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.503192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.728010 (E_RNA) where: Base-Base interactions energy: -234.339 where: short stacking energy: -105.650 Base-Backbone interact. energy: -0.691 local terms energy: -139.698736 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -339.751045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.751045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.783414 (E_RNA) where: Base-Base interactions energy: -221.728 where: short stacking energy: -94.063 Base-Backbone interact. energy: -0.089 local terms energy: -117.966713 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -344.800330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.800330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923828 (E_RNA) where: Base-Base interactions energy: -221.543 where: short stacking energy: -86.780 Base-Backbone interact. energy: 0.892 local terms energy: -124.272959 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -339.717995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.717995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.941257 (E_RNA) where: Base-Base interactions energy: -210.994 where: short stacking energy: -86.500 Base-Backbone interact. energy: -0.157 local terms energy: -128.790417 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -321.804744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.804744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.274502 (E_RNA) where: Base-Base interactions energy: -201.754 where: short stacking energy: -85.737 Base-Backbone interact. energy: 0.190 local terms energy: -120.711046 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.470 (S_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: 273 Temperature: 1.250000 Total energy: -322.234901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.234901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.458229 (E_RNA) where: Base-Base interactions energy: -215.723 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.696 local terms energy: -106.039434 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.223 (S_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: 273 Temperature: 1.300000 Total energy: -314.815808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.815808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.096302 (E_RNA) where: Base-Base interactions energy: -208.845 where: short stacking energy: -85.641 Base-Backbone interact. energy: 1.260 local terms energy: -107.511608 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.280 (S_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: 273 Temperature: 1.350000 Total energy: -316.638123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.638123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.179162 (E_RNA) where: Base-Base interactions energy: -203.583 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.130 local terms energy: -113.466246 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -367.595333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.595333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.794546 (E_RNA) where: Base-Base interactions energy: -249.909 where: short stacking energy: -106.611 Base-Backbone interact. energy: -1.353 local terms energy: -116.532932 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -358.789987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.789987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.145997 (E_RNA) where: Base-Base interactions energy: -228.079 where: short stacking energy: -98.470 Base-Backbone interact. energy: -0.300 local terms energy: -130.767237 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -367.789730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.789730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.314125 (E_RNA) where: Base-Base interactions energy: -238.296 where: short stacking energy: -108.221 Base-Backbone interact. energy: -0.136 local terms energy: -129.882486 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -356.602828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.602828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.862517 (E_RNA) where: Base-Base interactions energy: -212.825 where: short stacking energy: -95.211 Base-Backbone interact. energy: -1.347 local terms energy: -142.690600 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. 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: -341.912936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.912936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.921742 (E_RNA) where: Base-Base interactions energy: -218.175 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.665 local terms energy: -123.081673 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.009 (S_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: 274 Temperature: 1.150000 Total energy: -327.678690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.678690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.948409 (E_RNA) where: Base-Base interactions energy: -209.101 where: short stacking energy: -86.332 Base-Backbone interact. energy: -1.151 local terms energy: -117.696457 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -332.485949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.485949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.265978 (E_RNA) where: Base-Base interactions energy: -205.981 where: short stacking energy: -91.582 Base-Backbone interact. energy: -0.484 local terms energy: -126.800280 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -319.840328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.840328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.033414 (E_RNA) where: Base-Base interactions energy: -208.808 where: short stacking energy: -80.866 Base-Backbone interact. energy: -0.891 local terms energy: -110.334471 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -323.968954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.968954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.864827 (E_RNA) where: Base-Base interactions energy: -210.259 where: short stacking energy: -91.353 Base-Backbone interact. energy: -0.512 local terms energy: -114.094181 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -328.490797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.490797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.863919 (E_RNA) where: Base-Base interactions energy: -212.707 where: short stacking energy: -84.976 Base-Backbone interact. energy: -0.186 local terms energy: -115.970954 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -375.161713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.161713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.493337 (E_RNA) where: Base-Base interactions energy: -239.135 where: short stacking energy: -110.876 Base-Backbone interact. energy: -1.306 local terms energy: -135.052453 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -367.484328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.484328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.712005 (E_RNA) where: Base-Base interactions energy: -233.860 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.012 local terms energy: -133.840149 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -352.035620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.035620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.172278 (E_RNA) where: Base-Base interactions energy: -219.821 where: short stacking energy: -96.672 Base-Backbone interact. energy: -1.435 local terms energy: -130.915777 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.137 (S_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: 275 Temperature: 1.050000 Total energy: -347.117042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.117042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.156724 (E_RNA) where: Base-Base interactions energy: -220.067 where: short stacking energy: -89.343 Base-Backbone interact. energy: -1.229 local terms energy: -125.860645 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -340.881150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.881150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.112786 (E_RNA) where: Base-Base interactions energy: -208.233 where: short stacking energy: -84.634 Base-Backbone interact. energy: -2.316 local terms energy: -130.563274 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -342.085299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.085299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.128299 (E_RNA) where: Base-Base interactions energy: -219.737 where: short stacking energy: -98.307 Base-Backbone interact. energy: -0.126 local terms energy: -122.265329 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -348.444140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.444140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.567853 (E_RNA) where: Base-Base interactions energy: -218.784 where: short stacking energy: -89.207 Base-Backbone interact. energy: -0.374 local terms energy: -129.410518 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -345.966199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.966199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.142447 (E_RNA) where: Base-Base interactions energy: -224.633 where: short stacking energy: -90.874 Base-Backbone interact. energy: 0.631 local terms energy: -122.141262 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -321.689709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.088575 (E_RNA) where: Base-Base interactions energy: -215.146 where: short stacking energy: -93.881 Base-Backbone interact. energy: -0.118 local terms energy: -106.825003 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -322.092682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.092682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.216262 (E_RNA) where: Base-Base interactions energy: -202.659 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.692 local terms energy: -118.864621 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -370.700648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.700648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.906470 (E_RNA) where: Base-Base interactions energy: -241.778 where: short stacking energy: -106.722 Base-Backbone interact. energy: -0.484 local terms energy: -128.644207 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -373.156091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.156091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.369583 (E_RNA) where: Base-Base interactions energy: -237.900 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.329 local terms energy: -135.140720 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -362.753203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.753203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.826057 (E_RNA) where: Base-Base interactions energy: -231.946 where: short stacking energy: -101.642 Base-Backbone interact. energy: -0.882 local terms energy: -129.997536 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.073 (S_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: 276 Temperature: 1.050000 Total energy: -347.909853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.909853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.370701 (E_RNA) where: Base-Base interactions energy: -223.342 where: short stacking energy: -91.316 Base-Backbone interact. energy: -1.288 local terms energy: -123.740506 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -336.674070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.674070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.822591 (E_RNA) where: Base-Base interactions energy: -217.728 where: short stacking energy: -93.083 Base-Backbone interact. energy: -0.896 local terms energy: -118.198164 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -21.464 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -326.691152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.691152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.725739 (E_RNA) where: Base-Base interactions energy: -198.058 where: short stacking energy: -81.647 Base-Backbone interact. energy: 1.527 local terms energy: -130.194024 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -326.251145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.251145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.542277 (E_RNA) where: Base-Base interactions energy: -213.413 where: short stacking energy: -85.476 Base-Backbone interact. energy: -0.237 local terms energy: -112.892761 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -315.102130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.102130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.196732 (E_RNA) where: Base-Base interactions energy: -202.027 where: short stacking energy: -83.525 Base-Backbone interact. energy: 0.596 local terms energy: -113.765330 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.095 (S_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: 276 Temperature: 1.300000 Total energy: -303.254197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.254197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.379939 (E_RNA) where: Base-Base interactions energy: -205.358 where: short stacking energy: -76.567 Base-Backbone interact. energy: 0.678 local terms energy: -98.699292 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -313.864283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.864283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.948193 (E_RNA) where: Base-Base interactions energy: -198.020 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.487 local terms energy: -115.441190 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -367.167397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.167397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.393225 (E_RNA) where: Base-Base interactions energy: -241.464 where: short stacking energy: -99.511 Base-Backbone interact. energy: -1.975 local terms energy: -123.954390 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -361.682663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.682663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.822587 (E_RNA) where: Base-Base interactions energy: -223.398 where: short stacking energy: -97.859 Base-Backbone interact. energy: -1.083 local terms energy: -137.341586 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -340.950192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.950192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.000889 (E_RNA) where: Base-Base interactions energy: -213.472 where: short stacking energy: -91.311 Base-Backbone interact. energy: -0.132 local terms energy: -127.396769 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -339.022214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.022214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.198238 (E_RNA) where: Base-Base interactions energy: -231.096 where: short stacking energy: -99.954 Base-Backbone interact. energy: -1.506 local terms energy: -106.596526 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.176 (S_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: 277 Temperature: 1.100000 Total energy: -339.637899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.637899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.703408 (E_RNA) where: Base-Base interactions energy: -217.771 where: short stacking energy: -87.753 Base-Backbone interact. energy: -1.080 local terms energy: -120.851639 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -329.672879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.672879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.982722 (E_RNA) where: Base-Base interactions energy: -213.813 where: short stacking energy: -90.847 Base-Backbone interact. energy: -1.572 local terms energy: -114.598021 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -320.007604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.007604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.069661 (E_RNA) where: Base-Base interactions energy: -212.925 where: short stacking energy: -92.328 Base-Backbone interact. energy: -1.960 local terms energy: -105.184435 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.062 (S_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: 277 Temperature: 1.250000 Total energy: -306.376168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.376168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.096011 (E_RNA) where: Base-Base interactions energy: -203.996 where: short stacking energy: -79.048 Base-Backbone interact. energy: -1.223 local terms energy: -101.877216 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -317.380670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.380670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.486671 (E_RNA) where: Base-Base interactions energy: -203.600 where: short stacking energy: -79.717 Base-Backbone interact. energy: -0.084 local terms energy: -113.803210 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 0.106 (S_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: 277 Temperature: 1.350000 Total energy: -304.043093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.043093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.213367 (E_RNA) where: Base-Base interactions energy: -189.953 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.085 local terms energy: -114.175306 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -360.881419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.881419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.902788 (E_RNA) where: Base-Base interactions energy: -233.750 where: short stacking energy: -105.153 Base-Backbone interact. energy: -0.260 local terms energy: -126.892736 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -365.549833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.549833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.604352 (E_RNA) where: Base-Base interactions energy: -228.422 where: short stacking energy: -95.291 Base-Backbone interact. energy: -0.330 local terms energy: -136.852015 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.055 (S_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: 278 Temperature: 1.000000 Total energy: -362.621545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.621545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.622692 (E_RNA) where: Base-Base interactions energy: -222.457 where: short stacking energy: -96.248 Base-Backbone interact. energy: -1.277 local terms energy: -138.887928 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.001 (S_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: 278 Temperature: 1.050000 Total energy: -340.751952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.751952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.805552 (E_RNA) where: Base-Base interactions energy: -219.713 where: short stacking energy: -94.587 Base-Backbone interact. energy: -0.161 local terms energy: -120.931087 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -341.076471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.076471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.317880 (E_RNA) where: Base-Base interactions energy: -218.579 where: short stacking energy: -88.665 Base-Backbone interact. energy: 0.586 local terms energy: -123.325391 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -329.628846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.628846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.110361 (E_RNA) where: Base-Base interactions energy: -207.449 where: short stacking energy: -89.859 Base-Backbone interact. energy: -1.055 local terms energy: -121.605600 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -322.755350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.755350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.349448 (E_RNA) where: Base-Base interactions energy: -206.347 where: short stacking energy: -87.453 Base-Backbone interact. energy: -0.482 local terms energy: -116.520113 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.594 (S_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: 278 Temperature: 1.250000 Total energy: -327.465098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.465098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.768099 (E_RNA) where: Base-Base interactions energy: -205.460 where: short stacking energy: -84.196 Base-Backbone interact. energy: -0.448 local terms energy: -121.860708 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -314.254214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.254214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.595148 (E_RNA) where: Base-Base interactions energy: -209.379 where: short stacking energy: -96.971 Base-Backbone interact. energy: 0.193 local terms energy: -105.409471 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -313.181655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.181655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.347008 (E_RNA) where: Base-Base interactions energy: -205.407 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.906 local terms energy: -107.033456 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.165 (S_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: 279 Temperature: 0.900000 Total energy: -380.635743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.635743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.694212 (E_RNA) where: Base-Base interactions energy: -244.280 where: short stacking energy: -107.213 Base-Backbone interact. energy: -1.008 local terms energy: -135.405691 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -364.488601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.488601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.618637 (E_RNA) where: Base-Base interactions energy: -228.216 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.067 local terms energy: -136.336199 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -354.674603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.674603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.796786 (E_RNA) where: Base-Base interactions energy: -221.718 where: short stacking energy: -92.893 Base-Backbone interact. energy: 0.318 local terms energy: -133.397021 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -347.214219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.214219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.343302 (E_RNA) where: Base-Base interactions energy: -222.211 where: short stacking energy: -91.571 Base-Backbone interact. energy: -2.439 local terms energy: -122.692966 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -349.246641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.246641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.370369 (E_RNA) where: Base-Base interactions energy: -224.341 where: short stacking energy: -97.087 Base-Backbone interact. energy: -0.739 local terms energy: -124.290025 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.124 (S_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: 279 Temperature: 1.150000 Total energy: -329.150404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.150404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.420600 (E_RNA) where: Base-Base interactions energy: -208.433 where: short stacking energy: -85.854 Base-Backbone interact. energy: 0.441 local terms energy: -121.428832 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -18.658 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -324.495212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.495212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.757675 (E_RNA) where: Base-Base interactions energy: -211.026 where: short stacking energy: -82.230 Base-Backbone interact. energy: -1.617 local terms energy: -112.114472 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -330.680204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.680204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.958225 (E_RNA) where: Base-Base interactions energy: -207.155 where: short stacking energy: -83.188 Base-Backbone interact. energy: -1.089 local terms energy: -122.714173 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -321.317325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.317325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.738116 (E_RNA) where: Base-Base interactions energy: -208.687 where: short stacking energy: -78.086 Base-Backbone interact. energy: -0.354 local terms energy: -112.698071 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -309.486761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.486761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.476329 (E_RNA) where: Base-Base interactions energy: -189.820 where: short stacking energy: -82.895 Base-Backbone interact. energy: -0.591 local terms energy: -120.065616 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -372.164981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.164981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.267606 (E_RNA) where: Base-Base interactions energy: -239.828 where: short stacking energy: -108.188 Base-Backbone interact. energy: -1.000 local terms energy: -131.439351 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -366.218237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.218237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.423991 (E_RNA) where: Base-Base interactions energy: -232.494 where: short stacking energy: -103.672 Base-Backbone interact. energy: -0.688 local terms energy: -133.242112 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.206 (S_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: 280 Temperature: 1.000000 Total energy: -348.463996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.463996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.478666 (E_RNA) where: Base-Base interactions energy: -227.968 where: short stacking energy: -95.335 Base-Backbone interact. energy: -2.619 local terms energy: -117.891512 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -355.231795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.231795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.755732 (E_RNA) where: Base-Base interactions energy: -227.790 where: short stacking energy: -98.199 Base-Backbone interact. energy: -0.598 local terms energy: -127.367167 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -331.827657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.827657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.908895 (E_RNA) where: Base-Base interactions energy: -209.276 where: short stacking energy: -91.065 Base-Backbone interact. energy: 0.115 local terms energy: -122.747585 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.081 (S_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: 280 Temperature: 1.150000 Total energy: -333.135104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.135104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.196271 (E_RNA) where: Base-Base interactions energy: -210.946 where: short stacking energy: -82.240 Base-Backbone interact. energy: 1.010 local terms energy: -123.260457 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.061 (S_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: 280 Temperature: 1.200000 Total energy: -324.702493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.702493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.013840 (E_RNA) where: Base-Base interactions energy: -206.542 where: short stacking energy: -86.565 Base-Backbone interact. energy: -0.073 local terms energy: -118.399084 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.311 (S_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: 280 Temperature: 1.250000 Total energy: -313.295332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.295332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.971024 (E_RNA) where: Base-Base interactions energy: -198.528 where: short stacking energy: -81.748 Base-Backbone interact. energy: -1.659 local terms energy: -113.784157 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.676 (S_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: 280 Temperature: 1.300000 Total energy: -308.532707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.532707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.982727 (E_RNA) where: Base-Base interactions energy: -194.242 where: short stacking energy: -82.423 Base-Backbone interact. energy: 0.117 local terms energy: -114.857900 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -295.512995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.512995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.211637 (E_RNA) where: Base-Base interactions energy: -182.724 where: short stacking energy: -76.198 Base-Backbone interact. energy: -0.610 local terms energy: -112.877575 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -381.579297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.579297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.592698 (E_RNA) where: Base-Base interactions energy: -242.319 where: short stacking energy: -109.651 Base-Backbone interact. energy: -1.191 local terms energy: -138.082775 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -364.364160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.364160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.618286 (E_RNA) where: Base-Base interactions energy: -233.893 where: short stacking energy: -106.405 Base-Backbone interact. energy: 0.873 local terms energy: -131.598380 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -358.631629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.631629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.963920 (E_RNA) where: Base-Base interactions energy: -230.472 where: short stacking energy: -101.020 Base-Backbone interact. energy: -0.309 local terms energy: -128.182854 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -345.580651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.580651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.610226 (E_RNA) where: Base-Base interactions energy: -220.844 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.322 local terms energy: -124.443786 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -333.200093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.200093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.385241 (E_RNA) where: Base-Base interactions energy: -214.278 where: short stacking energy: -86.235 Base-Backbone interact. energy: -0.718 local terms energy: -118.389317 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -330.554070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.554070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.033962 (E_RNA) where: Base-Base interactions energy: -218.526 where: short stacking energy: -91.843 Base-Backbone interact. energy: -0.289 local terms energy: -112.218917 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.480 (S_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: 281 Temperature: 1.200000 Total energy: -320.741562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.741562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.995477 (E_RNA) where: Base-Base interactions energy: -208.597 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.875 local terms energy: -111.523408 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -316.384375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.384375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.775486 (E_RNA) where: Base-Base interactions energy: -211.109 where: short stacking energy: -91.558 Base-Backbone interact. energy: 0.825 local terms energy: -106.491359 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -319.456808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.456808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.022230 (E_RNA) where: Base-Base interactions energy: -200.218 where: short stacking energy: -80.165 Base-Backbone interact. energy: -0.673 local terms energy: -119.131330 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -307.917404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.917404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.115874 (E_RNA) where: Base-Base interactions energy: -192.903 where: short stacking energy: -68.644 Base-Backbone interact. energy: -0.675 local terms energy: -114.538520 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -370.656674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.656674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.671406 (E_RNA) where: Base-Base interactions energy: -238.305 where: short stacking energy: -103.999 Base-Backbone interact. energy: -0.295 local terms energy: -132.071745 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -374.829460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.829460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.854363 (E_RNA) where: Base-Base interactions energy: -240.281 where: short stacking energy: -108.742 Base-Backbone interact. energy: -0.568 local terms energy: -134.005275 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -352.985671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.985671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.134793 (E_RNA) where: Base-Base interactions energy: -225.689 where: short stacking energy: -96.425 Base-Backbone interact. energy: -0.017 local terms energy: -127.429293 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.149 (S_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: 282 Temperature: 1.050000 Total energy: -341.724251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.724251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.949899 (E_RNA) where: Base-Base interactions energy: -213.844 where: short stacking energy: -89.319 Base-Backbone interact. energy: -0.257 local terms energy: -127.848005 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -333.778932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.778932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.955830 (E_RNA) where: Base-Base interactions energy: -219.744 where: short stacking energy: -94.128 Base-Backbone interact. energy: -0.219 local terms energy: -113.992297 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -341.688600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.688600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.791962 (E_RNA) where: Base-Base interactions energy: -211.367 where: short stacking energy: -92.576 Base-Backbone interact. energy: -0.159 local terms energy: -130.265572 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -332.607205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.607205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.830863 (E_RNA) where: Base-Base interactions energy: -222.880 where: short stacking energy: -96.604 Base-Backbone interact. energy: 0.714 local terms energy: -110.664591 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -322.500640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.500640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.525547 (E_RNA) where: Base-Base interactions energy: -207.854 where: short stacking energy: -88.154 Base-Backbone interact. energy: 0.922 local terms energy: -115.593520 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -322.134328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.250479 (E_RNA) where: Base-Base interactions energy: -216.964 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.019 local terms energy: -105.267363 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -303.640992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.640992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.895178 (E_RNA) where: Base-Base interactions energy: -196.238 where: short stacking energy: -75.401 Base-Backbone interact. energy: 0.536 local terms energy: -108.192507 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.254 (S_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: 283 Temperature: 0.900000 Total energy: -364.790048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.790048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.945268 (E_RNA) where: Base-Base interactions energy: -239.696 where: short stacking energy: -104.120 Base-Backbone interact. energy: -0.093 local terms energy: -125.156074 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -371.982855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.982855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.207172 (E_RNA) where: Base-Base interactions energy: -235.994 where: short stacking energy: -102.793 Base-Backbone interact. energy: -2.183 local terms energy: -134.030622 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -352.881475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.881475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.396394 (E_RNA) where: Base-Base interactions energy: -229.269 where: short stacking energy: -105.690 Base-Backbone interact. energy: -2.313 local terms energy: -121.814730 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -345.567729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.567729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.636007 (E_RNA) where: Base-Base interactions energy: -225.529 where: short stacking energy: -94.456 Base-Backbone interact. energy: -0.925 local terms energy: -119.181897 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -337.467355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.467355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.467355 (E_RNA) where: Base-Base interactions energy: -213.508 where: short stacking energy: -81.387 Base-Backbone interact. energy: -0.405 local terms energy: -123.554189 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -29.925 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: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -330.209347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.209347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.759061 (E_RNA) where: Base-Base interactions energy: -209.325 where: short stacking energy: -86.970 Base-Backbone interact. energy: -0.165 local terms energy: -121.269236 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -329.843687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.843687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.110719 (E_RNA) where: Base-Base interactions energy: -217.126 where: short stacking energy: -93.874 Base-Backbone interact. energy: 1.267 local terms energy: -114.251310 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -317.741002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.741002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.246596 (E_RNA) where: Base-Base interactions energy: -209.053 where: short stacking energy: -91.347 Base-Backbone interact. energy: -0.195 local terms energy: -108.998345 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -301.805206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.805206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.277855 (E_RNA) where: Base-Base interactions energy: -199.726 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.301 local terms energy: -102.250079 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -315.233050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.233050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.291499 (E_RNA) where: Base-Base interactions energy: -204.471 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.224 local terms energy: -110.596848 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -373.724744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.724744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.845434 (E_RNA) where: Base-Base interactions energy: -240.575 where: short stacking energy: -110.311 Base-Backbone interact. energy: -1.634 local terms energy: -131.636214 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -368.708858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.708858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.750386 (E_RNA) where: Base-Base interactions energy: -234.017 where: short stacking energy: -105.983 Base-Backbone interact. energy: -0.630 local terms energy: -134.103193 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -365.163505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.163505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228837 (E_RNA) where: Base-Base interactions energy: -226.966 where: short stacking energy: -104.478 Base-Backbone interact. energy: -0.248 local terms energy: -138.014701 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.065 (S_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: -347.646453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.646453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.126735 (E_RNA) where: Base-Base interactions energy: -226.509 where: short stacking energy: -101.344 Base-Backbone interact. energy: -0.067 local terms energy: -121.551082 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -345.940981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.940981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.055790 (E_RNA) where: Base-Base interactions energy: -217.993 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.198 local terms energy: -127.864701 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -334.690978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.690978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.863230 (E_RNA) where: Base-Base interactions energy: -215.219 where: short stacking energy: -96.648 Base-Backbone interact. energy: -1.640 local terms energy: -118.004303 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -320.817540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.817540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.312864 (E_RNA) where: Base-Base interactions energy: -203.476 where: short stacking energy: -83.064 Base-Backbone interact. energy: 0.062 local terms energy: -117.898918 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -330.173888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.173888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.296996 (E_RNA) where: Base-Base interactions energy: -208.568 where: short stacking energy: -87.661 Base-Backbone interact. energy: -0.035 local terms energy: -121.694442 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. 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: -311.664028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.664028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.783875 (E_RNA) where: Base-Base interactions energy: -211.688 where: short stacking energy: -80.527 Base-Backbone interact. energy: -0.247 local terms energy: -99.848655 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.120 (S_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: 284 Temperature: 1.350000 Total energy: -306.976001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.976001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.095659 (E_RNA) where: Base-Base interactions energy: -202.184 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.170 local terms energy: -104.741363 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -375.899214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.899214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.968834 (E_RNA) where: Base-Base interactions energy: -239.482 where: short stacking energy: -100.556 Base-Backbone interact. energy: -3.051 local terms energy: -133.435767 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -358.748300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.748300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.212626 (E_RNA) where: Base-Base interactions energy: -230.371 where: short stacking energy: -95.991 Base-Backbone interact. energy: -1.565 local terms energy: -127.275927 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -354.277641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.277641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.330123 (E_RNA) where: Base-Base interactions energy: -229.440 where: short stacking energy: -97.887 Base-Backbone interact. energy: -0.402 local terms energy: -124.488444 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -350.342065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.342065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.486758 (E_RNA) where: Base-Base interactions energy: -219.575 where: short stacking energy: -97.580 Base-Backbone interact. energy: -0.085 local terms energy: -130.826178 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -338.827689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.827689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.931131 (E_RNA) where: Base-Base interactions energy: -226.371 where: short stacking energy: -97.478 Base-Backbone interact. energy: -0.505 local terms energy: -112.054968 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -329.212017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.212017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.309804 (E_RNA) where: Base-Base interactions energy: -211.114 where: short stacking energy: -91.381 Base-Backbone interact. energy: -0.675 local terms energy: -117.520066 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -320.438480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.438480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.131832 (E_RNA) where: Base-Base interactions energy: -209.422 where: short stacking energy: -84.544 Base-Backbone interact. energy: -1.726 local terms energy: -109.983478 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -328.234726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.234726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.773589 (E_RNA) where: Base-Base interactions energy: -214.379 where: short stacking energy: -82.526 Base-Backbone interact. energy: -0.406 local terms energy: -113.988539 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -313.804408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.804408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.812876 (E_RNA) where: Base-Base interactions energy: -196.705 where: short stacking energy: -71.594 Base-Backbone interact. energy: -2.099 local terms energy: -115.008868 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.008 (S_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: 285 Temperature: 1.350000 Total energy: -326.516677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.516677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.803994 (E_RNA) where: Base-Base interactions energy: -209.567 where: short stacking energy: -89.280 Base-Backbone interact. energy: -0.461 local terms energy: -116.776783 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 0.287 (S_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: 286 Temperature: 0.900000 Total energy: -374.025988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.025988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.149720 (E_RNA) where: Base-Base interactions energy: -238.676 where: short stacking energy: -109.281 Base-Backbone interact. energy: -0.154 local terms energy: -135.320225 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -358.341170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.341170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.367045 (E_RNA) where: Base-Base interactions energy: -226.992 where: short stacking energy: -102.231 Base-Backbone interact. energy: 0.056 local terms energy: -131.431170 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.026 (S_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: 286 Temperature: 1.000000 Total energy: -352.420961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.420961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.443281 (E_RNA) where: Base-Base interactions energy: -234.532 where: short stacking energy: -107.219 Base-Backbone interact. energy: 0.923 local terms energy: -118.833933 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -335.072387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.072387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.328159 (E_RNA) where: Base-Base interactions energy: -209.743 where: short stacking energy: -86.188 Base-Backbone interact. energy: -0.194 local terms energy: -125.391582 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -341.697547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.697547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.298772 (E_RNA) where: Base-Base interactions energy: -216.150 where: short stacking energy: -91.574 Base-Backbone interact. energy: -0.687 local terms energy: -125.461941 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -326.316953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.316953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.570810 (E_RNA) where: Base-Base interactions energy: -208.301 where: short stacking energy: -79.937 Base-Backbone interact. energy: -0.120 local terms energy: -118.150453 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -329.497499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.497499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.640276 (E_RNA) where: Base-Base interactions energy: -207.051 where: short stacking energy: -87.357 Base-Backbone interact. energy: -2.101 local terms energy: -120.488343 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -317.237307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.237307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.330400 (E_RNA) where: Base-Base interactions energy: -210.597 where: short stacking energy: -79.169 Base-Backbone interact. energy: 0.680 local terms energy: -107.413629 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.093 (S_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: 286 Temperature: 1.300000 Total energy: -309.324807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.324807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.626755 (E_RNA) where: Base-Base interactions energy: -209.992 where: short stacking energy: -89.311 Base-Backbone interact. energy: -0.872 local terms energy: -98.763449 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -310.627410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.627410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.187799 (E_RNA) where: Base-Base interactions energy: -197.569 where: short stacking energy: -76.021 Base-Backbone interact. energy: -0.582 local terms energy: -113.036747 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.560 (S_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: 287 Temperature: 0.900000 Total energy: -378.741241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.741241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.767359 (E_RNA) where: Base-Base interactions energy: -236.220 where: short stacking energy: -103.859 Base-Backbone interact. energy: 1.069 local terms energy: -143.616903 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -362.860414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.860414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.889538 (E_RNA) where: Base-Base interactions energy: -236.882 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.393 local terms energy: -125.614128 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -354.493765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.493765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.570285 (E_RNA) where: Base-Base interactions energy: -227.853 where: short stacking energy: -97.173 Base-Backbone interact. energy: -2.210 local terms energy: -124.506850 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -341.878331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.878331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.058682 (E_RNA) where: Base-Base interactions energy: -225.110 where: short stacking energy: -93.174 Base-Backbone interact. energy: -0.149 local terms energy: -116.800174 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -337.525772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.525772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.610778 (E_RNA) where: Base-Base interactions energy: -227.456 where: short stacking energy: -94.151 Base-Backbone interact. energy: -0.064 local terms energy: -110.091238 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -310.239242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.239242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.685781 (E_RNA) where: Base-Base interactions energy: -191.894 where: short stacking energy: -80.122 Base-Backbone interact. energy: -2.549 local terms energy: -116.243025 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.447 (S_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: 287 Temperature: 1.200000 Total energy: -322.636838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.636838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.788625 (E_RNA) where: Base-Base interactions energy: -209.962 where: short stacking energy: -81.069 Base-Backbone interact. energy: -0.770 local terms energy: -112.056147 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -317.421473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.421473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.610554 (E_RNA) where: Base-Base interactions energy: -202.531 where: short stacking energy: -83.260 Base-Backbone interact. energy: -0.667 local terms energy: -114.413257 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -309.823650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.823650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.043895 (E_RNA) where: Base-Base interactions energy: -213.337 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.396 local terms energy: -96.310706 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -308.166701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.166701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.431834 (E_RNA) where: Base-Base interactions energy: -210.838 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.543 local terms energy: -97.050981 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -374.769481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.769481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.958532 (E_RNA) where: Base-Base interactions energy: -234.608 where: short stacking energy: -101.580 Base-Backbone interact. energy: -1.338 local terms energy: -139.012877 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -372.061157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.061157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.150712 (E_RNA) where: Base-Base interactions energy: -240.279 where: short stacking energy: -104.442 Base-Backbone interact. energy: -0.395 local terms energy: -131.476165 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -356.407269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.407269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.424656 (E_RNA) where: Base-Base interactions energy: -226.690 where: short stacking energy: -94.425 Base-Backbone interact. energy: -0.211 local terms energy: -129.523442 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -361.734183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.734183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.124999 (E_RNA) where: Base-Base interactions energy: -228.467 where: short stacking energy: -99.662 Base-Backbone interact. energy: -1.429 local terms energy: -132.228210 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.391 (S_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: 288 Temperature: 1.100000 Total energy: -336.136485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.136485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.265643 (E_RNA) where: Base-Base interactions energy: -227.023 where: short stacking energy: -95.077 Base-Backbone interact. energy: 1.589 local terms energy: -110.831500 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -329.803307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.803307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.248020 (E_RNA) where: Base-Base interactions energy: -219.290 where: short stacking energy: -92.366 Base-Backbone interact. energy: -0.554 local terms energy: -110.404638 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -322.723630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.723630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.961998 (E_RNA) where: Base-Base interactions energy: -205.740 where: short stacking energy: -86.185 Base-Backbone interact. energy: -0.642 local terms energy: -116.580458 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -318.428568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.428568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.564108 (E_RNA) where: Base-Base interactions energy: -207.417 where: short stacking energy: -79.503 Base-Backbone interact. energy: -0.222 local terms energy: -110.924803 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -310.090137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.090137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.442207 (E_RNA) where: Base-Base interactions energy: -198.576 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.072 local terms energy: -111.793691 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -302.034461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.034461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.367617 (E_RNA) where: Base-Base interactions energy: -193.381 where: short stacking energy: -78.699 Base-Backbone interact. energy: -0.502 local terms energy: -108.484384 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -371.384559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.384559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.384559 (E_RNA) where: Base-Base interactions energy: -239.853 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.075 local terms energy: -131.456829 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -30.828 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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -363.241135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.241135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.468116 (E_RNA) where: Base-Base interactions energy: -234.227 where: short stacking energy: -103.276 Base-Backbone interact. energy: -0.347 local terms energy: -128.894465 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -350.044791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.044791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.201833 (E_RNA) where: Base-Base interactions energy: -221.389 where: short stacking energy: -97.796 Base-Backbone interact. energy: 0.340 local terms energy: -129.152671 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -354.590410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.590410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620072 (E_RNA) where: Base-Base interactions energy: -222.279 where: short stacking energy: -93.370 Base-Backbone interact. energy: -0.145 local terms energy: -132.196408 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -323.139289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.139289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.486372 (E_RNA) where: Base-Base interactions energy: -204.956 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.536 local terms energy: -117.994187 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -333.318547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.318547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.551202 (E_RNA) where: Base-Base interactions energy: -216.918 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.768 local terms energy: -115.865718 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.233 (S_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: 289 Temperature: 1.200000 Total energy: -321.562522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.562522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.673453 (E_RNA) where: Base-Base interactions energy: -206.043 where: short stacking energy: -80.076 Base-Backbone interact. energy: -0.925 local terms energy: -114.705636 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -315.547943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.547943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.969848 (E_RNA) where: Base-Base interactions energy: -202.233 where: short stacking energy: -82.022 Base-Backbone interact. energy: -1.205 local terms energy: -112.531941 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.422 (S_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: 289 Temperature: 1.300000 Total energy: -331.106662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.106662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.574395 (E_RNA) where: Base-Base interactions energy: -206.508 where: short stacking energy: -82.128 Base-Backbone interact. energy: -0.287 local terms energy: -124.779130 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -305.949174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.949174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.448441 (E_RNA) where: Base-Base interactions energy: -193.790 where: short stacking energy: -79.477 Base-Backbone interact. energy: -0.153 local terms energy: -112.505552 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -368.347403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.347403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.447332 (E_RNA) where: Base-Base interactions energy: -235.072 where: short stacking energy: -97.705 Base-Backbone interact. energy: -0.338 local terms energy: -133.037247 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -363.634847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.634847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.788922 (E_RNA) where: Base-Base interactions energy: -227.083 where: short stacking energy: -104.727 Base-Backbone interact. energy: -0.060 local terms energy: -136.646554 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -364.910585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.910585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.022103 (E_RNA) where: Base-Base interactions energy: -236.555 where: short stacking energy: -103.436 Base-Backbone interact. energy: -0.368 local terms energy: -128.098579 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -344.539398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.539398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.653683 (E_RNA) where: Base-Base interactions energy: -216.119 where: short stacking energy: -87.867 Base-Backbone interact. energy: 1.386 local terms energy: -129.919973 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.114 (S_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: 290 Temperature: 1.100000 Total energy: -340.039259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.039259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.569793 (E_RNA) where: Base-Base interactions energy: -218.376 where: short stacking energy: -95.837 Base-Backbone interact. energy: -2.156 local terms energy: -120.038539 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -335.809274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.809274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.889909 (E_RNA) where: Base-Base interactions energy: -211.458 where: short stacking energy: -90.839 Base-Backbone interact. energy: 0.129 local terms energy: -124.560707 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -330.105378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.105378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.638485 (E_RNA) where: Base-Base interactions energy: -207.313 where: short stacking energy: -83.677 Base-Backbone interact. energy: 0.660 local terms energy: -123.985834 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -327.706063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.706063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.410944 (E_RNA) where: Base-Base interactions energy: -202.118 where: short stacking energy: -88.415 Base-Backbone interact. energy: 1.406 local terms energy: -127.699087 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -313.764309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.764309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.838410 (E_RNA) where: Base-Base interactions energy: -205.387 where: short stacking energy: -84.259 Base-Backbone interact. energy: -1.996 local terms energy: -106.455623 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -317.940779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.940779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.641200 (E_RNA) where: Base-Base interactions energy: -212.604 where: short stacking energy: -87.679 Base-Backbone interact. energy: -0.122 local terms energy: -105.914288 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -376.534959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.534959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.932821 (E_RNA) where: Base-Base interactions energy: -236.506 where: short stacking energy: -107.209 Base-Backbone interact. energy: -1.285 local terms energy: -139.141844 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -374.548850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.548850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.786999 (E_RNA) where: Base-Base interactions energy: -244.215 where: short stacking energy: -110.055 Base-Backbone interact. energy: -0.204 local terms energy: -130.367962 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.238 (S_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: 291 Temperature: 1.000000 Total energy: -353.295832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.295832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.548772 (E_RNA) where: Base-Base interactions energy: -237.595 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.200 local terms energy: -115.753559 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -344.604295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.604295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.786851 (E_RNA) where: Base-Base interactions energy: -218.223 where: short stacking energy: -96.470 Base-Backbone interact. energy: -0.900 local terms energy: -125.663582 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -347.162197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.162197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.338706 (E_RNA) where: Base-Base interactions energy: -222.057 where: short stacking energy: -91.718 Base-Backbone interact. energy: -0.047 local terms energy: -125.234516 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -325.117114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.117114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.298180 (E_RNA) where: Base-Base interactions energy: -213.030 where: short stacking energy: -90.534 Base-Backbone interact. energy: -1.388 local terms energy: -110.880288 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -321.941683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.941683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.180972 (E_RNA) where: Base-Base interactions energy: -205.144 where: short stacking energy: -80.271 Base-Backbone interact. energy: 3.679 local terms energy: -120.715811 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -317.924654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.924654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.078012 (E_RNA) where: Base-Base interactions energy: -204.143 where: short stacking energy: -87.223 Base-Backbone interact. energy: -0.131 local terms energy: -113.804340 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -305.947655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.947655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.199512 (E_RNA) where: Base-Base interactions energy: -200.892 where: short stacking energy: -84.968 Base-Backbone interact. energy: -0.740 local terms energy: -105.567517 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -304.137514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.137514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.203448 (E_RNA) where: Base-Base interactions energy: -199.927 where: short stacking energy: -88.117 Base-Backbone interact. energy: -0.951 local terms energy: -103.325828 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -365.197087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.197087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.322296 (E_RNA) where: Base-Base interactions energy: -235.532 where: short stacking energy: -98.513 Base-Backbone interact. energy: -0.112 local terms energy: -129.678371 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -369.524345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.524345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.615102 (E_RNA) where: Base-Base interactions energy: -232.920 where: short stacking energy: -101.535 Base-Backbone interact. energy: -0.104 local terms energy: -136.591453 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -363.078740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.078740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.228389 (E_RNA) where: Base-Base interactions energy: -232.274 where: short stacking energy: -101.187 Base-Backbone interact. energy: -1.059 local terms energy: -129.895783 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -348.660143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.660143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.872926 (E_RNA) where: Base-Base interactions energy: -223.565 where: short stacking energy: -99.351 Base-Backbone interact. energy: -2.371 local terms energy: -122.937133 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -337.295714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.295714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.486687 (E_RNA) where: Base-Base interactions energy: -220.722 where: short stacking energy: -87.915 Base-Backbone interact. energy: -1.641 local terms energy: -115.123141 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.191 (S_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: 292 Temperature: 1.150000 Total energy: -348.772956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.772956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.885592 (E_RNA) where: Base-Base interactions energy: -218.339 where: short stacking energy: -91.661 Base-Backbone interact. energy: -0.184 local terms energy: -130.362339 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -316.446427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.446427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.450886 (E_RNA) where: Base-Base interactions energy: -211.847 where: short stacking energy: -86.413 Base-Backbone interact. energy: -0.190 local terms energy: -104.414103 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -321.129009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.129009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.647775 (E_RNA) where: Base-Base interactions energy: -208.972 where: short stacking energy: -88.843 Base-Backbone interact. energy: -1.629 local terms energy: -111.046310 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -307.875538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.875538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.990433 (E_RNA) where: Base-Base interactions energy: -204.409 where: short stacking energy: -79.119 Base-Backbone interact. energy: 1.775 local terms energy: -105.356670 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -296.226833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.226833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.786814 (E_RNA) where: Base-Base interactions energy: -206.940 where: short stacking energy: -90.050 Base-Backbone interact. energy: -0.446 local terms energy: -89.400292 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -367.717132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.717132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.033048 (E_RNA) where: Base-Base interactions energy: -230.816 where: short stacking energy: -108.830 Base-Backbone interact. energy: -1.497 local terms energy: -135.720070 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -362.415008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.415008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.721646 (E_RNA) where: Base-Base interactions energy: -240.188 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.145 local terms energy: -122.388413 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.307 (S_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: 293 Temperature: 1.000000 Total energy: -353.060876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.060876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.530502 (E_RNA) where: Base-Base interactions energy: -222.312 where: short stacking energy: -100.614 Base-Backbone interact. energy: 0.578 local terms energy: -131.797412 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -347.918382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.918382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.075136 (E_RNA) where: Base-Base interactions energy: -222.146 where: short stacking energy: -95.496 Base-Backbone interact. energy: -0.902 local terms energy: -125.027125 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -338.816084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.816084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.249675 (E_RNA) where: Base-Base interactions energy: -221.481 where: short stacking energy: -94.846 Base-Backbone interact. energy: -1.470 local terms energy: -116.298613 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -323.220422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.220422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.480015 (E_RNA) where: Base-Base interactions energy: -207.246 where: short stacking energy: -95.597 Base-Backbone interact. energy: -0.373 local terms energy: -115.860451 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.260 (S_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: 293 Temperature: 1.200000 Total energy: -325.278305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.278305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.317306 (E_RNA) where: Base-Base interactions energy: -219.872 where: short stacking energy: -83.466 Base-Backbone interact. energy: -1.731 local terms energy: -103.714035 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -315.114442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.114442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.191582 (E_RNA) where: Base-Base interactions energy: -202.936 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.069 local terms energy: -112.187046 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -309.833401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.833401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.156677 (E_RNA) where: Base-Base interactions energy: -201.047 where: short stacking energy: -80.554 Base-Backbone interact. energy: -0.699 local terms energy: -108.411165 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -295.243503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.243503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.871144 (E_RNA) where: Base-Base interactions energy: -185.560 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.346 local terms energy: -109.964826 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -373.105737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.105737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.446711 (E_RNA) where: Base-Base interactions energy: -232.898 where: short stacking energy: -110.809 Base-Backbone interact. energy: -0.902 local terms energy: -139.646502 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -360.717711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.717711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.794931 (E_RNA) where: Base-Base interactions energy: -227.162 where: short stacking energy: -102.627 Base-Backbone interact. energy: -0.145 local terms energy: -133.487985 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -366.648463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.648463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.759379 (E_RNA) where: Base-Base interactions energy: -240.208 where: short stacking energy: -109.505 Base-Backbone interact. energy: -0.108 local terms energy: -126.443677 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.111 (S_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: 294 Temperature: 1.050000 Total energy: -344.815307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.815307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.886998 (E_RNA) where: Base-Base interactions energy: -231.337 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.638 local terms energy: -112.911634 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.072 (S_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: 294 Temperature: 1.100000 Total energy: -336.989412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.989412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.023278 (E_RNA) where: Base-Base interactions energy: -218.871 where: short stacking energy: -93.969 Base-Backbone interact. energy: 1.331 local terms energy: -119.483524 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -330.043043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.043043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.145544 (E_RNA) where: Base-Base interactions energy: -212.415 where: short stacking energy: -85.713 Base-Backbone interact. energy: -0.200 local terms energy: -117.530082 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -319.474988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.474988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.558259 (E_RNA) where: Base-Base interactions energy: -204.661 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.702 local terms energy: -114.195344 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -317.874890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.874890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.324129 (E_RNA) where: Base-Base interactions energy: -198.626 where: short stacking energy: -79.755 Base-Backbone interact. energy: -0.675 local terms energy: -119.023827 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -310.112994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.112994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.711329 (E_RNA) where: Base-Base interactions energy: -203.667 where: short stacking energy: -81.738 Base-Backbone interact. energy: -1.593 local terms energy: -105.451447 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -308.889085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.889085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.082357 (E_RNA) where: Base-Base interactions energy: -205.883 where: short stacking energy: -83.642 Base-Backbone interact. energy: -0.162 local terms energy: -103.036918 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -378.786835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.786835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.139993 (E_RNA) where: Base-Base interactions energy: -240.288 where: short stacking energy: -102.781 Base-Backbone interact. energy: -1.961 local terms energy: -136.891031 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.353 (S_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: -356.940398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.940398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.983830 (E_RNA) where: Base-Base interactions energy: -223.362 where: short stacking energy: -97.548 Base-Backbone interact. energy: -0.390 local terms energy: -133.231846 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -354.562589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.562589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.661786 (E_RNA) where: Base-Base interactions energy: -223.950 where: short stacking energy: -98.464 Base-Backbone interact. energy: -0.628 local terms energy: -130.083680 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.099 (S_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: 295 Temperature: 1.050000 Total energy: -347.089481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.089481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.238093 (E_RNA) where: Base-Base interactions energy: -219.242 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.069 local terms energy: -127.927198 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -335.714010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.714010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.810834 (E_RNA) where: Base-Base interactions energy: -220.815 where: short stacking energy: -89.031 Base-Backbone interact. energy: -0.739 local terms energy: -114.257144 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -336.530932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.530932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.612009 (E_RNA) where: Base-Base interactions energy: -217.504 where: short stacking energy: -90.811 Base-Backbone interact. energy: -1.723 local terms energy: -117.385028 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -318.479384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.479384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.578633 (E_RNA) where: Base-Base interactions energy: -214.563 where: short stacking energy: -77.882 Base-Backbone interact. energy: -0.120 local terms energy: -103.895689 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -312.675801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.675801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.801582 (E_RNA) where: Base-Base interactions energy: -203.261 where: short stacking energy: -79.146 Base-Backbone interact. energy: -0.050 local terms energy: -109.490860 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -316.666164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.666164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.701766 (E_RNA) where: Base-Base interactions energy: -212.252 where: short stacking energy: -85.940 Base-Backbone interact. energy: -0.270 local terms energy: -104.180007 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -301.289552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.289552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.400485 (E_RNA) where: Base-Base interactions energy: -201.924 where: short stacking energy: -81.243 Base-Backbone interact. energy: 1.174 local terms energy: -100.650685 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -372.939538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.939538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.955118 (E_RNA) where: Base-Base interactions energy: -241.346 where: short stacking energy: -109.705 Base-Backbone interact. energy: -0.719 local terms energy: -130.890230 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -365.852099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.852099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.894283 (E_RNA) where: Base-Base interactions energy: -229.620 where: short stacking energy: -102.180 Base-Backbone interact. energy: -0.199 local terms energy: -136.075819 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -351.230511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.230511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.349296 (E_RNA) where: Base-Base interactions energy: -228.599 where: short stacking energy: -99.818 Base-Backbone interact. energy: 0.954 local terms energy: -123.703836 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -350.889758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.889758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.973287 (E_RNA) where: Base-Base interactions energy: -223.295 where: short stacking energy: -102.525 Base-Backbone interact. energy: -0.331 local terms energy: -127.347009 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -338.331473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.331473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.501842 (E_RNA) where: Base-Base interactions energy: -213.045 where: short stacking energy: -88.391 Base-Backbone interact. energy: 0.607 local terms energy: -126.063976 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -330.710740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.710740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.824895 (E_RNA) where: Base-Base interactions energy: -217.712 where: short stacking energy: -94.992 Base-Backbone interact. energy: -0.092 local terms energy: -113.021156 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -316.627444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.627444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.938969 (E_RNA) where: Base-Base interactions energy: -210.324 where: short stacking energy: -78.627 Base-Backbone interact. energy: -0.234 local terms energy: -106.380446 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -317.463228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.463228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.501660 (E_RNA) where: Base-Base interactions energy: -205.833 where: short stacking energy: -83.333 Base-Backbone interact. energy: -0.323 local terms energy: -111.346412 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. 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: -320.764341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.764341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.382804 (E_RNA) where: Base-Base interactions energy: -214.087 where: short stacking energy: -89.899 Base-Backbone interact. energy: -0.859 local terms energy: -106.436583 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -300.807610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.807610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.159641 (E_RNA) where: Base-Base interactions energy: -202.361 where: short stacking energy: -80.854 Base-Backbone interact. energy: 0.000 local terms energy: -98.798754 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -365.358480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.358480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.397437 (E_RNA) where: Base-Base interactions energy: -233.148 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.505 local terms energy: -131.743876 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -378.913565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.913565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.934355 (E_RNA) where: Base-Base interactions energy: -237.861 where: short stacking energy: -113.507 Base-Backbone interact. energy: -0.906 local terms energy: -140.167194 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -357.163925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.163925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.565696 (E_RNA) where: Base-Base interactions energy: -234.172 where: short stacking energy: -106.092 Base-Backbone interact. energy: -1.762 local terms energy: -121.631459 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -346.383733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.383733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.565143 (E_RNA) where: Base-Base interactions energy: -218.351 where: short stacking energy: -93.244 Base-Backbone interact. energy: -1.294 local terms energy: -126.920532 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.181 (S_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: 297 Temperature: 1.100000 Total energy: -338.905688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.905688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.059361 (E_RNA) where: Base-Base interactions energy: -216.216 where: short stacking energy: -88.475 Base-Backbone interact. energy: -0.993 local terms energy: -121.850894 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.154 (S_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: 297 Temperature: 1.150000 Total energy: -328.529925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.529925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.688993 (E_RNA) where: Base-Base interactions energy: -219.826 where: short stacking energy: -90.042 Base-Backbone interact. energy: -0.629 local terms energy: -108.233581 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.159 (S_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: 297 Temperature: 1.200000 Total energy: -317.793956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.793956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.976715 (E_RNA) where: Base-Base interactions energy: -208.946 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.295 local terms energy: -108.735062 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -327.225364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.225364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.612228 (E_RNA) where: Base-Base interactions energy: -213.793 where: short stacking energy: -93.910 Base-Backbone interact. energy: 3.048 local terms energy: -116.866629 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -309.327970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.327970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.531114 (E_RNA) where: Base-Base interactions energy: -207.377 where: short stacking energy: -78.050 Base-Backbone interact. energy: -0.900 local terms energy: -101.254194 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -305.509836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.509836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.875130 (E_RNA) where: Base-Base interactions energy: -198.446 where: short stacking energy: -82.323 Base-Backbone interact. energy: 0.376 local terms energy: -107.805052 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. 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: -366.566152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.566152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.620921 (E_RNA) where: Base-Base interactions energy: -226.456 where: short stacking energy: -101.072 Base-Backbone interact. energy: -0.180 local terms energy: -139.984925 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -361.911448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.911448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.162597 (E_RNA) where: Base-Base interactions energy: -227.744 where: short stacking energy: -101.488 Base-Backbone interact. energy: -0.606 local terms energy: -133.812674 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -355.410297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.410297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.594418 (E_RNA) where: Base-Base interactions energy: -226.028 where: short stacking energy: -96.624 Base-Backbone interact. energy: 0.585 local terms energy: -130.151189 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -348.132631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.132631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.219211 (E_RNA) where: Base-Base interactions energy: -216.813 where: short stacking energy: -93.922 Base-Backbone interact. energy: -0.212 local terms energy: -131.194128 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -338.707376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.707376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.985733 (E_RNA) where: Base-Base interactions energy: -214.107 where: short stacking energy: -88.136 Base-Backbone interact. energy: -0.815 local terms energy: -124.063490 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -327.508219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.508219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.618049 (E_RNA) where: Base-Base interactions energy: -216.508 where: short stacking energy: -92.149 Base-Backbone interact. energy: -0.597 local terms energy: -110.513224 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -324.546522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.546522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.577309 (E_RNA) where: Base-Base interactions energy: -220.052 where: short stacking energy: -92.671 Base-Backbone interact. energy: -2.297 local terms energy: -102.228485 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -318.055634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.055634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.191614 (E_RNA) where: Base-Base interactions energy: -201.593 where: short stacking energy: -82.321 Base-Backbone interact. energy: -0.381 local terms energy: -116.217620 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -314.620457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.620457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.309023 (E_RNA) where: Base-Base interactions energy: -203.087 where: short stacking energy: -84.484 Base-Backbone interact. energy: -0.414 local terms energy: -111.807991 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -296.701975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.701975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.777975 (E_RNA) where: Base-Base interactions energy: -196.594 where: short stacking energy: -77.873 Base-Backbone interact. energy: -0.737 local terms energy: -99.447747 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -14.694 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -367.821744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.821744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.988753 (E_RNA) where: Base-Base interactions energy: -238.242 where: short stacking energy: -107.856 Base-Backbone interact. energy: -1.997 local terms energy: -127.750423 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -356.619419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.619419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.739862 (E_RNA) where: Base-Base interactions energy: -233.829 where: short stacking energy: -104.637 Base-Backbone interact. energy: -0.342 local terms energy: -122.569038 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.120 (S_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: -376.205948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.205948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.544442 (E_RNA) where: Base-Base interactions energy: -242.382 where: short stacking energy: -106.529 Base-Backbone interact. energy: -1.724 local terms energy: -132.437569 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -350.113907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.113907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.502271 (E_RNA) where: Base-Base interactions energy: -226.719 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.351 local terms energy: -123.432232 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -336.134728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.134728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.256053 (E_RNA) where: Base-Base interactions energy: -222.441 where: short stacking energy: -96.215 Base-Backbone interact. energy: 0.139 local terms energy: -113.954366 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -338.307220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.307220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.492730 (E_RNA) where: Base-Base interactions energy: -215.240 where: short stacking energy: -90.254 Base-Backbone interact. energy: -1.740 local terms energy: -121.513045 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -318.842781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.842781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.982785 (E_RNA) where: Base-Base interactions energy: -204.205 where: short stacking energy: -80.019 Base-Backbone interact. energy: 0.519 local terms energy: -115.297011 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -310.592623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.592623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.846775 (E_RNA) where: Base-Base interactions energy: -207.121 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.511 local terms energy: -103.214587 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -315.101859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.101859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.252260 (E_RNA) where: Base-Base interactions energy: -206.145 where: short stacking energy: -84.614 Base-Backbone interact. energy: -0.307 local terms energy: -108.800216 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -298.871250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.871250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.022776 (E_RNA) where: Base-Base interactions energy: -191.223 where: short stacking energy: -78.773 Base-Backbone interact. energy: -0.445 local terms energy: -107.354831 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -372.520308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.520308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.682049 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -108.844 Base-Backbone interact. energy: 1.095 local terms energy: -136.052166 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.162 (S_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: 300 Temperature: 0.950000 Total energy: -356.459574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.459574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.722387 (E_RNA) where: Base-Base interactions energy: -235.161 where: short stacking energy: -104.817 Base-Backbone interact. energy: -0.757 local terms energy: -120.804639 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -361.249901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.249901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.615325 (E_RNA) where: Base-Base interactions energy: -230.744 where: short stacking energy: -106.985 Base-Backbone interact. energy: -1.574 local terms energy: -129.297141 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.365 (S_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: 300 Temperature: 1.050000 Total energy: -353.496490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.496490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.627290 (E_RNA) where: Base-Base interactions energy: -224.105 where: short stacking energy: -101.383 Base-Backbone interact. energy: -0.139 local terms energy: -129.383211 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -336.029388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.029388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.269594 (E_RNA) where: Base-Base interactions energy: -215.493 where: short stacking energy: -93.710 Base-Backbone interact. energy: -0.386 local terms energy: -120.390499 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -324.573103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.573103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.813994 (E_RNA) where: Base-Base interactions energy: -208.528 where: short stacking energy: -86.480 Base-Backbone interact. energy: 0.808 local terms energy: -117.094123 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -326.437152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.437152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.808205 (E_RNA) where: Base-Base interactions energy: -210.705 where: short stacking energy: -89.769 Base-Backbone interact. energy: -0.599 local terms energy: -115.503604 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -308.740627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.740627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.789740 (E_RNA) where: Base-Base interactions energy: -201.105 where: short stacking energy: -76.365 Base-Backbone interact. energy: -1.206 local terms energy: -106.479339 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -310.503345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.503345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.040524 (E_RNA) where: Base-Base interactions energy: -207.541 where: short stacking energy: -87.266 Base-Backbone interact. energy: 1.379 local terms energy: -104.878309 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -312.483308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.483308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.618199 (E_RNA) where: Base-Base interactions energy: -207.470 where: short stacking energy: -79.232 Base-Backbone interact. energy: -0.560 local terms energy: -104.588836 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -364.102859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.102859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.184264 (E_RNA) where: Base-Base interactions energy: -238.572 where: short stacking energy: -104.485 Base-Backbone interact. energy: -0.156 local terms energy: -125.455595 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -378.116487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.116487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.130883 (E_RNA) where: Base-Base interactions energy: -243.526 where: short stacking energy: -106.775 Base-Backbone interact. energy: -1.033 local terms energy: -133.571929 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -360.493086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.493086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.749991 (E_RNA) where: Base-Base interactions energy: -228.178 where: short stacking energy: -95.648 Base-Backbone interact. energy: -0.178 local terms energy: -132.393970 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -355.807501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.807501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.378172 (E_RNA) where: Base-Base interactions energy: -231.108 where: short stacking energy: -105.567 Base-Backbone interact. energy: -0.553 local terms energy: -124.716846 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -337.725355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.725355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.907429 (E_RNA) where: Base-Base interactions energy: -215.279 where: short stacking energy: -85.714 Base-Backbone interact. energy: -0.221 local terms energy: -122.407955 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -331.790686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.790686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.174219 (E_RNA) where: Base-Base interactions energy: -200.296 where: short stacking energy: -88.699 Base-Backbone interact. energy: -0.054 local terms energy: -131.824104 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -321.439716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.439716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.758477 (E_RNA) where: Base-Base interactions energy: -206.932 where: short stacking energy: -83.187 Base-Backbone interact. energy: 0.315 local terms energy: -115.141939 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -317.330571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.330571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.104304 (E_RNA) where: Base-Base interactions energy: -208.931 where: short stacking energy: -91.505 Base-Backbone interact. energy: -1.147 local terms energy: -108.025661 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -312.737113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.737113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.293494 (E_RNA) where: Base-Base interactions energy: -205.774 where: short stacking energy: -85.236 Base-Backbone interact. energy: -0.108 local terms energy: -107.411588 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -310.491263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.491263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.654024 (E_RNA) where: Base-Base interactions energy: -207.680 where: short stacking energy: -79.936 Base-Backbone interact. energy: -0.433 local terms energy: -102.540928 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -370.198900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.198900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.205656 (E_RNA) where: Base-Base interactions energy: -236.928 where: short stacking energy: -103.322 Base-Backbone interact. energy: -1.023 local terms energy: -132.254794 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.007 (S_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: 302 Temperature: 0.950000 Total energy: -364.511885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.511885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.756149 (E_RNA) where: Base-Base interactions energy: -228.847 where: short stacking energy: -104.608 Base-Backbone interact. energy: -0.747 local terms energy: -135.162033 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -353.994989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.994989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.179107 (E_RNA) where: Base-Base interactions energy: -218.844 where: short stacking energy: -92.740 Base-Backbone interact. energy: -0.631 local terms energy: -134.704108 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.184 (S_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: 302 Temperature: 1.050000 Total energy: -337.384493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.384493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.566110 (E_RNA) where: Base-Base interactions energy: -213.719 where: short stacking energy: -91.261 Base-Backbone interact. energy: -1.005 local terms energy: -122.842280 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -343.831767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.831767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.972798 (E_RNA) where: Base-Base interactions energy: -217.721 where: short stacking energy: -93.879 Base-Backbone interact. energy: -0.274 local terms energy: -125.977958 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.141 (S_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: 302 Temperature: 1.150000 Total energy: -338.886344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.886344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.267298 (E_RNA) where: Base-Base interactions energy: -210.476 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.716 local terms energy: -128.075227 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -331.835078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.835078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.097127 (E_RNA) where: Base-Base interactions energy: -210.337 where: short stacking energy: -80.788 Base-Backbone interact. energy: -0.704 local terms energy: -121.055737 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.262 (S_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: 302 Temperature: 1.250000 Total energy: -314.649659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.649659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.705568 (E_RNA) where: Base-Base interactions energy: -209.158 where: short stacking energy: -88.294 Base-Backbone interact. energy: -0.253 local terms energy: -105.295206 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -325.169609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.169609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.353346 (E_RNA) where: Base-Base interactions energy: -210.547 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.517 local terms energy: -114.289543 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -301.031913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.031913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.173823 (E_RNA) where: Base-Base interactions energy: -196.675 where: short stacking energy: -85.582 Base-Backbone interact. energy: -0.193 local terms energy: -104.305594 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -378.433395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.433395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.442009 (E_RNA) where: Base-Base interactions energy: -237.961 where: short stacking energy: -109.592 Base-Backbone interact. energy: -1.014 local terms energy: -139.466669 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -373.360752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.360752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.422450 (E_RNA) where: Base-Base interactions energy: -240.179 where: short stacking energy: -108.594 Base-Backbone interact. energy: -1.690 local terms energy: -131.554029 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.062 (S_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: 303 Temperature: 1.000000 Total energy: -354.861492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.861492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.258748 (E_RNA) where: Base-Base interactions energy: -220.989 where: short stacking energy: -88.954 Base-Backbone interact. energy: -0.885 local terms energy: -133.384589 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.397 (S_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: 303 Temperature: 1.050000 Total energy: -341.429050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.429050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.119792 (E_RNA) where: Base-Base interactions energy: -219.733 where: short stacking energy: -93.049 Base-Backbone interact. energy: -0.177 local terms energy: -122.209782 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -339.035326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.035326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.078193 (E_RNA) where: Base-Base interactions energy: -227.090 where: short stacking energy: -93.594 Base-Backbone interact. energy: -0.196 local terms energy: -111.791807 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 0.043 (S_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: 303 Temperature: 1.150000 Total energy: -347.853192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.853192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.091422 (E_RNA) where: Base-Base interactions energy: -217.223 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.093 local terms energy: -130.775273 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.238 (S_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: 303 Temperature: 1.200000 Total energy: -329.199808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.199808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.590697 (E_RNA) where: Base-Base interactions energy: -202.304 where: short stacking energy: -83.134 Base-Backbone interact. energy: -1.067 local terms energy: -126.219217 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.391 (S_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: 303 Temperature: 1.250000 Total energy: -318.041224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.041224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.280475 (E_RNA) where: Base-Base interactions energy: -193.807 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.056 local terms energy: -124.417461 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -319.622235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.622235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.966281 (E_RNA) where: Base-Base interactions energy: -205.787 where: short stacking energy: -86.392 Base-Backbone interact. energy: -0.128 local terms energy: -114.050804 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -299.596181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.596181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.760809 (E_RNA) where: Base-Base interactions energy: -203.759 where: short stacking energy: -80.919 Base-Backbone interact. energy: -0.125 local terms energy: -95.877547 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.165 (S_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: 304 Temperature: 0.900000 Total energy: -374.223921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.223921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.310904 (E_RNA) where: Base-Base interactions energy: -242.569 where: short stacking energy: -108.373 Base-Backbone interact. energy: -0.482 local terms energy: -131.260541 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -364.963843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.963843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.208086 (E_RNA) where: Base-Base interactions energy: -229.492 where: short stacking energy: -101.750 Base-Backbone interact. energy: -0.136 local terms energy: -135.579501 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -350.947251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.947251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.049756 (E_RNA) where: Base-Base interactions energy: -223.416 where: short stacking energy: -99.534 Base-Backbone interact. energy: 0.023 local terms energy: -127.657528 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.103 (S_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: 304 Temperature: 1.050000 Total energy: -337.514156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.514156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.592961 (E_RNA) where: Base-Base interactions energy: -220.189 where: short stacking energy: -89.273 Base-Backbone interact. energy: -0.452 local terms energy: -116.951402 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -353.653547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.653547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.913202 (E_RNA) where: Base-Base interactions energy: -223.649 where: short stacking energy: -98.592 Base-Backbone interact. energy: -1.081 local terms energy: -129.183186 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -326.206042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.206042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.289567 (E_RNA) where: Base-Base interactions energy: -204.266 where: short stacking energy: -79.068 Base-Backbone interact. energy: -0.293 local terms energy: -121.730382 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -314.381727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.381727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.680574 (E_RNA) where: Base-Base interactions energy: -213.367 where: short stacking energy: -92.323 Base-Backbone interact. energy: -0.086 local terms energy: -101.227645 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.299 (S_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: 304 Temperature: 1.250000 Total energy: -318.932136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.932136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.827155 (E_RNA) where: Base-Base interactions energy: -207.159 where: short stacking energy: -85.360 Base-Backbone interact. energy: -0.727 local terms energy: -111.940551 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -326.603170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.603170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.671116 (E_RNA) where: Base-Base interactions energy: -212.222 where: short stacking energy: -84.244 Base-Backbone interact. energy: -0.115 local terms energy: -114.333795 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -307.712068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.712068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.959117 (E_RNA) where: Base-Base interactions energy: -197.733 where: short stacking energy: -74.223 Base-Backbone interact. energy: -0.461 local terms energy: -109.765909 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -372.101393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.101393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.368222 (E_RNA) where: Base-Base interactions energy: -240.635 where: short stacking energy: -93.118 Base-Backbone interact. energy: -0.227 local terms energy: -131.506353 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -358.859361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.859361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.602607 (E_RNA) where: Base-Base interactions energy: -227.587 where: short stacking energy: -104.644 Base-Backbone interact. energy: 0.268 local terms energy: -132.283895 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -355.591665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.591665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.233712 (E_RNA) where: Base-Base interactions energy: -231.495 where: short stacking energy: -105.162 Base-Backbone interact. energy: -0.509 local terms energy: -124.230218 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.642 (S_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: 305 Temperature: 1.050000 Total energy: -343.314757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.314757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.397377 (E_RNA) where: Base-Base interactions energy: -218.533 where: short stacking energy: -86.870 Base-Backbone interact. energy: -0.145 local terms energy: -124.719451 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -332.878216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.878216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.278685 (E_RNA) where: Base-Base interactions energy: -215.646 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.110 local terms energy: -117.522592 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.400 (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: 305 Temperature: 1.150000 Total energy: -334.624803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.624803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.091712 (E_RNA) where: Base-Base interactions energy: -212.039 where: short stacking energy: -89.904 Base-Backbone interact. energy: -0.160 local terms energy: -122.892426 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.467 (S_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: 305 Temperature: 1.200000 Total energy: -330.668906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.668906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.994366 (E_RNA) where: Base-Base interactions energy: -218.339 where: short stacking energy: -92.788 Base-Backbone interact. energy: -0.363 local terms energy: -112.292568 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -318.722168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.722168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.771949 (E_RNA) where: Base-Base interactions energy: -204.396 where: short stacking energy: -83.355 Base-Backbone interact. energy: -0.880 local terms energy: -113.496759 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -312.339226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.339226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.433062 (E_RNA) where: Base-Base interactions energy: -211.082 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.216 local terms energy: -101.135096 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -303.976597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.976597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.292722 (E_RNA) where: Base-Base interactions energy: -198.506 where: short stacking energy: -81.484 Base-Backbone interact. energy: -0.422 local terms energy: -105.365110 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -377.408348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.408348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.530325 (E_RNA) where: Base-Base interactions energy: -237.449 where: short stacking energy: -107.501 Base-Backbone interact. energy: -0.708 local terms energy: -139.372818 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 0.122 (S_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: 306 Temperature: 0.950000 Total energy: -370.398037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.398037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.543822 (E_RNA) where: Base-Base interactions energy: -239.264 where: short stacking energy: -111.433 Base-Backbone interact. energy: -0.840 local terms energy: -130.440125 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.146 (S_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: 306 Temperature: 1.000000 Total energy: -359.987477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.987477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.990114 (E_RNA) where: Base-Base interactions energy: -232.348 where: short stacking energy: -99.403 Base-Backbone interact. energy: -0.062 local terms energy: -127.580436 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.003 (S_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: 306 Temperature: 1.050000 Total energy: -356.432940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.432940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.658929 (E_RNA) where: Base-Base interactions energy: -228.637 where: short stacking energy: -104.892 Base-Backbone interact. energy: -0.591 local terms energy: -127.430488 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -341.611912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.611912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.919159 (E_RNA) where: Base-Base interactions energy: -216.015 where: short stacking energy: -92.904 Base-Backbone interact. energy: 0.182 local terms energy: -126.085710 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.307 (S_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: 306 Temperature: 1.150000 Total energy: -329.646817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.646817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.843338 (E_RNA) where: Base-Base interactions energy: -215.134 where: short stacking energy: -85.994 Base-Backbone interact. energy: -1.007 local terms energy: -113.702355 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -326.563485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.563485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.869503 (E_RNA) where: Base-Base interactions energy: -208.570 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.762 local terms energy: -117.537822 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -317.043938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.043938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.186899 (E_RNA) where: Base-Base interactions energy: -204.147 where: short stacking energy: -76.890 Base-Backbone interact. energy: -0.213 local terms energy: -112.827520 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -307.950617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.950617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.123011 (E_RNA) where: Base-Base interactions energy: -199.725 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.183 local terms energy: -108.214550 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.172 (S_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: -306.086994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.086994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.268719 (E_RNA) where: Base-Base interactions energy: -197.806 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.435 local terms energy: -108.027505 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -361.748304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.748304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.889255 (E_RNA) where: Base-Base interactions energy: -225.676 where: short stacking energy: -99.693 Base-Backbone interact. energy: -0.110 local terms energy: -136.103263 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -360.656905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.656905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.690987 (E_RNA) where: Base-Base interactions energy: -228.512 where: short stacking energy: -102.818 Base-Backbone interact. energy: -0.593 local terms energy: -131.585859 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -364.813243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.813243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.122726 (E_RNA) where: Base-Base interactions energy: -230.746 where: short stacking energy: -104.839 Base-Backbone interact. energy: -0.446 local terms energy: -133.930894 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -345.390019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.390019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.745804 (E_RNA) where: Base-Base interactions energy: -222.003 where: short stacking energy: -98.752 Base-Backbone interact. energy: -0.874 local terms energy: -122.868202 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -338.118772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.118772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.822025 (E_RNA) where: Base-Base interactions energy: -210.085 where: short stacking energy: -86.545 Base-Backbone interact. energy: -0.183 local terms energy: -128.554326 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.703 (S_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: -328.735465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.735465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.936634 (E_RNA) where: Base-Base interactions energy: -198.168 where: short stacking energy: -82.890 Base-Backbone interact. energy: -0.312 local terms energy: -130.456876 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -318.916148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.916148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.075966 (E_RNA) where: Base-Base interactions energy: -196.647 where: short stacking energy: -79.704 Base-Backbone interact. energy: 0.400 local terms energy: -122.829004 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -316.021494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.021494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.441632 (E_RNA) where: Base-Base interactions energy: -201.480 where: short stacking energy: -81.077 Base-Backbone interact. energy: -0.987 local terms energy: -113.975284 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -311.471119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.471119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.786868 (E_RNA) where: Base-Base interactions energy: -213.992 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.406 local terms energy: -97.388978 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.316 (S_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: -299.109457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.109457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.291781 (E_RNA) where: Base-Base interactions energy: -198.428 where: short stacking energy: -77.427 Base-Backbone interact. energy: -1.011 local terms energy: -99.853456 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -377.769794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.769794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.782012 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -111.234 Base-Backbone interact. energy: 0.527 local terms energy: -137.658822 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -358.908596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.908596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.969530 (E_RNA) where: Base-Base interactions energy: -228.583 where: short stacking energy: -92.827 Base-Backbone interact. energy: -0.874 local terms energy: -129.513271 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -349.357850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.357850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.574932 (E_RNA) where: Base-Base interactions energy: -223.254 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.854 local terms energy: -125.467242 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -338.149108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.149108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.301247 (E_RNA) where: Base-Base interactions energy: -218.311 where: short stacking energy: -96.402 Base-Backbone interact. energy: 0.140 local terms energy: -120.130334 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.152 (S_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: -330.693059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.693059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.976142 (E_RNA) where: Base-Base interactions energy: -214.048 where: short stacking energy: -90.795 Base-Backbone interact. energy: -0.248 local terms energy: -116.680157 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -344.154657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.154657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.330165 (E_RNA) where: Base-Base interactions energy: -214.077 where: short stacking energy: -88.292 Base-Backbone interact. energy: -0.147 local terms energy: -130.106003 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -322.547028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.547028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.021092 (E_RNA) where: Base-Base interactions energy: -207.052 where: short stacking energy: -88.422 Base-Backbone interact. energy: -1.863 local terms energy: -114.105610 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -317.414613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.414613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.487378 (E_RNA) where: Base-Base interactions energy: -204.550 where: short stacking energy: -76.425 Base-Backbone interact. energy: 0.370 local terms energy: -113.307204 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.073 (S_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: 308 Temperature: 1.300000 Total energy: -308.250289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.250289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.497050 (E_RNA) where: Base-Base interactions energy: -202.400 where: short stacking energy: -76.769 Base-Backbone interact. energy: -0.140 local terms energy: -105.957553 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -312.159152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.159152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.316854 (E_RNA) where: Base-Base interactions energy: -203.772 where: short stacking energy: -85.149 Base-Backbone interact. energy: -0.171 local terms energy: -108.373340 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -381.517783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.517783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.581512 (E_RNA) where: Base-Base interactions energy: -252.937 where: short stacking energy: -109.624 Base-Backbone interact. energy: -0.436 local terms energy: -128.208197 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -359.340191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.340191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.552969 (E_RNA) where: Base-Base interactions energy: -229.221 where: short stacking energy: -100.125 Base-Backbone interact. energy: -0.083 local terms energy: -130.249290 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -358.410798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.410798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.423170 (E_RNA) where: Base-Base interactions energy: -236.262 where: short stacking energy: -107.922 Base-Backbone interact. energy: -0.741 local terms energy: -121.419989 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -352.522664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.522664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.641503 (E_RNA) where: Base-Base interactions energy: -224.230 where: short stacking energy: -102.334 Base-Backbone interact. energy: -0.020 local terms energy: -128.390923 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -336.016045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.016045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.019601 (E_RNA) where: Base-Base interactions energy: -213.849 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.267 local terms energy: -121.903487 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -337.639146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.639146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.751671 (E_RNA) where: Base-Base interactions energy: -223.801 where: short stacking energy: -92.739 Base-Backbone interact. energy: -0.995 local terms energy: -112.955668 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -329.578314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.578314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.798917 (E_RNA) where: Base-Base interactions energy: -214.533 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.133 local terms energy: -115.132740 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.221 (S_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: 309 Temperature: 1.250000 Total energy: -331.475575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.475575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.666059 (E_RNA) where: Base-Base interactions energy: -212.775 where: short stacking energy: -95.634 Base-Backbone interact. energy: -0.258 local terms energy: -118.633958 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -313.090417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.090417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.486315 (E_RNA) where: Base-Base interactions energy: -208.074 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.980 local terms energy: -104.431775 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -310.005569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.005569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.556472 (E_RNA) where: Base-Base interactions energy: -201.945 where: short stacking energy: -90.869 Base-Backbone interact. energy: 0.327 local terms energy: -108.938273 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -376.822095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.822095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.969789 (E_RNA) where: Base-Base interactions energy: -239.527 where: short stacking energy: -111.319 Base-Backbone interact. energy: -0.275 local terms energy: -137.168558 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -360.957335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.957335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.058294 (E_RNA) where: Base-Base interactions energy: -232.352 where: short stacking energy: -104.747 Base-Backbone interact. energy: -0.598 local terms energy: -128.108124 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -366.011429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.011429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.354275 (E_RNA) where: Base-Base interactions energy: -243.258 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.771 local terms energy: -122.325103 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -346.632927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.632927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.786244 (E_RNA) where: Base-Base interactions energy: -228.474 where: short stacking energy: -96.453 Base-Backbone interact. energy: -0.709 local terms energy: -117.602558 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -338.884132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.884132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.885655 (E_RNA) where: Base-Base interactions energy: -217.679 where: short stacking energy: -90.450 Base-Backbone interact. energy: 0.249 local terms energy: -121.456489 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -334.706610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.706610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.748511 (E_RNA) where: Base-Base interactions energy: -213.893 where: short stacking energy: -88.098 Base-Backbone interact. energy: -0.023 local terms energy: -120.832374 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.042 (S_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: 310 Temperature: 1.200000 Total energy: -331.192199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.192199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.330855 (E_RNA) where: Base-Base interactions energy: -211.498 where: short stacking energy: -89.700 Base-Backbone interact. energy: -0.860 local terms energy: -118.972706 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.139 (S_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: 310 Temperature: 1.250000 Total energy: -342.854975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.854975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.905260 (E_RNA) where: Base-Base interactions energy: -213.631 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.018 local terms energy: -129.256766 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -315.071046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.071046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.078843 (E_RNA) where: Base-Base interactions energy: -207.162 where: short stacking energy: -91.226 Base-Backbone interact. energy: -0.258 local terms energy: -107.659548 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -310.059177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.059177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.322281 (E_RNA) where: Base-Base interactions energy: -206.894 where: short stacking energy: -88.778 Base-Backbone interact. energy: 2.003 local terms energy: -105.431638 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -369.790065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.790065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.043923 (E_RNA) where: Base-Base interactions energy: -233.092 where: short stacking energy: -103.869 Base-Backbone interact. energy: -1.147 local terms energy: -135.804891 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -373.193865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.193865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.311670 (E_RNA) where: Base-Base interactions energy: -233.099 where: short stacking energy: -101.947 Base-Backbone interact. energy: -0.184 local terms energy: -140.028381 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -358.244023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.244023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.261298 (E_RNA) where: Base-Base interactions energy: -223.460 where: short stacking energy: -96.457 Base-Backbone interact. energy: 0.039 local terms energy: -134.840538 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -342.036903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.036903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.262716 (E_RNA) where: Base-Base interactions energy: -219.839 where: short stacking energy: -93.129 Base-Backbone interact. energy: -0.414 local terms energy: -122.010282 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -340.565702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.565702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.760401 (E_RNA) where: Base-Base interactions energy: -217.009 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.064 local terms energy: -123.687014 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.195 (S_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: 311 Temperature: 1.150000 Total energy: -330.567923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.567923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.794244 (E_RNA) where: Base-Base interactions energy: -209.976 where: short stacking energy: -88.278 Base-Backbone interact. energy: -0.188 local terms energy: -120.630392 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -344.478402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.478402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.867474 (E_RNA) where: Base-Base interactions energy: -227.735 where: short stacking energy: -99.990 Base-Backbone interact. energy: -0.047 local terms energy: -117.084832 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -317.678106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.678106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.824340 (E_RNA) where: Base-Base interactions energy: -215.162 where: short stacking energy: -99.276 Base-Backbone interact. energy: -0.133 local terms energy: -102.529623 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -314.526502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.526502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.615339 (E_RNA) where: Base-Base interactions energy: -203.112 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.091 local terms energy: -111.412200 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -307.646257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.646257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.192930 (E_RNA) where: Base-Base interactions energy: -207.526 where: short stacking energy: -77.944 Base-Backbone interact. energy: -0.242 local terms energy: -100.424484 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -373.324849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.324849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.364531 (E_RNA) where: Base-Base interactions energy: -238.675 where: short stacking energy: -101.982 Base-Backbone interact. energy: -1.525 local terms energy: -133.164857 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.040 (S_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: -360.098066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.098066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.290332 (E_RNA) where: Base-Base interactions energy: -225.888 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.340 local terms energy: -134.062808 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.192 (S_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: 312 Temperature: 1.000000 Total energy: -345.509311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.509311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.699329 (E_RNA) where: Base-Base interactions energy: -225.266 where: short stacking energy: -96.235 Base-Backbone interact. energy: -0.137 local terms energy: -120.296009 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -345.335270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.335270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.623972 (E_RNA) where: Base-Base interactions energy: -216.064 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.312 local terms energy: -129.248053 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -345.331081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.331081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.899714 (E_RNA) where: Base-Base interactions energy: -217.676 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.582 local terms energy: -127.642335 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -334.745178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.745178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.854545 (E_RNA) where: Base-Base interactions energy: -209.964 where: short stacking energy: -84.619 Base-Backbone interact. energy: -0.600 local terms energy: -124.290964 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -329.461202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.461202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.531823 (E_RNA) where: Base-Base interactions energy: -211.484 where: short stacking energy: -83.298 Base-Backbone interact. energy: -1.429 local terms energy: -116.619042 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -313.241491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.241491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.864311 (E_RNA) where: Base-Base interactions energy: -200.663 where: short stacking energy: -78.941 Base-Backbone interact. energy: -0.684 local terms energy: -112.517513 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -313.289874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.289874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.356130 (E_RNA) where: Base-Base interactions energy: -205.571 where: short stacking energy: -79.324 Base-Backbone interact. energy: -0.211 local terms energy: -107.574426 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -309.001805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.001805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.409095 (E_RNA) where: Base-Base interactions energy: -194.440 where: short stacking energy: -79.468 Base-Backbone interact. energy: -0.051 local terms energy: -114.918547 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -371.939131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.939131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.051477 (E_RNA) where: Base-Base interactions energy: -240.107 where: short stacking energy: -102.137 Base-Backbone interact. energy: -1.828 local terms energy: -130.116485 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.112 (S_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: -365.723039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.723039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.771262 (E_RNA) where: Base-Base interactions energy: -230.231 where: short stacking energy: -96.932 Base-Backbone interact. energy: -0.512 local terms energy: -135.028325 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -344.274412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.274412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.504730 (E_RNA) where: Base-Base interactions energy: -223.652 where: short stacking energy: -102.578 Base-Backbone interact. energy: -1.548 local terms energy: -119.304949 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.230 (S_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: 313 Temperature: 1.050000 Total energy: -355.142311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.142311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.324462 (E_RNA) where: Base-Base interactions energy: -223.886 where: short stacking energy: -97.600 Base-Backbone interact. energy: 0.425 local terms energy: -131.862982 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -343.256908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.256908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.446938 (E_RNA) where: Base-Base interactions energy: -215.045 where: short stacking energy: -92.302 Base-Backbone interact. energy: 0.301 local terms energy: -128.702769 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -329.441966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.441966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.956797 (E_RNA) where: Base-Base interactions energy: -221.627 where: short stacking energy: -91.511 Base-Backbone interact. energy: -0.164 local terms energy: -108.165815 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.515 (S_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: -327.999147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.999147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.029379 (E_RNA) where: Base-Base interactions energy: -209.197 where: short stacking energy: -86.878 Base-Backbone interact. energy: -1.436 local terms energy: -117.396648 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -330.247791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.247791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.476146 (E_RNA) where: Base-Base interactions energy: -211.372 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.164 local terms energy: -118.940986 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -303.915975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.915975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.287789 (E_RNA) where: Base-Base interactions energy: -204.698 where: short stacking energy: -91.426 Base-Backbone interact. energy: 0.042 local terms energy: -99.631350 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -301.214585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.214585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.622973 (E_RNA) where: Base-Base interactions energy: -191.905 where: short stacking energy: -83.598 Base-Backbone interact. energy: -0.138 local terms energy: -109.580353 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. 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: -371.070342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.070342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.154954 (E_RNA) where: Base-Base interactions energy: -230.327 where: short stacking energy: -100.217 Base-Backbone interact. energy: -1.135 local terms energy: -139.692996 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -366.068704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.068704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.252674 (E_RNA) where: Base-Base interactions energy: -232.275 where: short stacking energy: -99.065 Base-Backbone interact. energy: -0.067 local terms energy: -133.910405 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -361.177398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.177398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.231114 (E_RNA) where: Base-Base interactions energy: -234.454 where: short stacking energy: -100.894 Base-Backbone interact. energy: 0.391 local terms energy: -127.168123 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.054 (S_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: 314 Temperature: 1.050000 Total energy: -343.939725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.939725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.056452 (E_RNA) where: Base-Base interactions energy: -220.066 where: short stacking energy: -98.841 Base-Backbone interact. energy: -0.301 local terms energy: -123.688934 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.117 (S_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: 314 Temperature: 1.100000 Total energy: -344.063985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.063985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.136488 (E_RNA) where: Base-Base interactions energy: -226.145 where: short stacking energy: -102.404 Base-Backbone interact. energy: -0.295 local terms energy: -117.696153 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -338.266158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.266158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.428899 (E_RNA) where: Base-Base interactions energy: -220.652 where: short stacking energy: -94.325 Base-Backbone interact. energy: -0.042 local terms energy: -117.735093 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -332.204849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.204849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.584899 (E_RNA) where: Base-Base interactions energy: -205.404 where: short stacking energy: -87.185 Base-Backbone interact. energy: -1.404 local terms energy: -125.777253 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -319.302123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.302123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.426250 (E_RNA) where: Base-Base interactions energy: -213.481 where: short stacking energy: -88.182 Base-Backbone interact. energy: -0.334 local terms energy: -105.611481 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -310.643909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.643909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.024831 (E_RNA) where: Base-Base interactions energy: -196.635 where: short stacking energy: -76.053 Base-Backbone interact. energy: -0.179 local terms energy: -114.210618 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.381 (S_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: 314 Temperature: 1.350000 Total energy: -299.671181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.671181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.309721 (E_RNA) where: Base-Base interactions energy: -198.986 where: short stacking energy: -82.856 Base-Backbone interact. energy: -0.421 local terms energy: -100.902692 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -373.901343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.901343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.980088 (E_RNA) where: Base-Base interactions energy: -241.397 where: short stacking energy: -99.113 Base-Backbone interact. energy: -1.696 local terms energy: -130.887294 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -362.704569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.704569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.865045 (E_RNA) where: Base-Base interactions energy: -224.463 where: short stacking energy: -96.724 Base-Backbone interact. energy: -1.449 local terms energy: -136.953313 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. 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: -354.202908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.202908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.436688 (E_RNA) where: Base-Base interactions energy: -227.158 where: short stacking energy: -94.803 Base-Backbone interact. energy: -0.575 local terms energy: -126.704306 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -340.260607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.260607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.571685 (E_RNA) where: Base-Base interactions energy: -216.539 where: short stacking energy: -90.695 Base-Backbone interact. energy: 3.472 local terms energy: -127.505090 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.311 (S_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: 315 Temperature: 1.100000 Total energy: -351.042534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.042534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.176020 (E_RNA) where: Base-Base interactions energy: -222.518 where: short stacking energy: -88.913 Base-Backbone interact. energy: -1.891 local terms energy: -126.767845 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -342.584784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.584784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.777274 (E_RNA) where: Base-Base interactions energy: -215.307 where: short stacking energy: -90.970 Base-Backbone interact. energy: -1.504 local terms energy: -125.965707 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -328.595717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.595717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.780269 (E_RNA) where: Base-Base interactions energy: -211.109 where: short stacking energy: -87.666 Base-Backbone interact. energy: -0.754 local terms energy: -116.917261 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -323.901318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.901318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.134535 (E_RNA) where: Base-Base interactions energy: -211.261 where: short stacking energy: -90.724 Base-Backbone interact. energy: -0.848 local terms energy: -112.025519 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.233 (S_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: 315 Temperature: 1.300000 Total energy: -316.485097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.485097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.796856 (E_RNA) where: Base-Base interactions energy: -210.707 where: short stacking energy: -86.453 Base-Backbone interact. energy: -1.148 local terms energy: -104.941836 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -316.829636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.829636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.106747 (E_RNA) where: Base-Base interactions energy: -201.036 where: short stacking energy: -85.581 Base-Backbone interact. energy: -0.316 local terms energy: -116.754622 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -371.097005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.097005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.259345 (E_RNA) where: Base-Base interactions energy: -239.296 where: short stacking energy: -109.397 Base-Backbone interact. energy: -0.479 local terms energy: -131.483546 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -353.420069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.420069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.643266 (E_RNA) where: Base-Base interactions energy: -220.847 where: short stacking energy: -95.104 Base-Backbone interact. energy: -0.582 local terms energy: -132.213818 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -353.446265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.446265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.592092 (E_RNA) where: Base-Base interactions energy: -224.685 where: short stacking energy: -98.344 Base-Backbone interact. energy: -0.080 local terms energy: -128.827417 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -353.139913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.139913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.385619 (E_RNA) where: Base-Base interactions energy: -226.284 where: short stacking energy: -97.576 Base-Backbone interact. energy: -2.202 local terms energy: -124.899241 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -349.352974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.352974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.466196 (E_RNA) where: Base-Base interactions energy: -219.083 where: short stacking energy: -100.826 Base-Backbone interact. energy: -0.425 local terms energy: -129.958628 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -330.920330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.920330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.531739 (E_RNA) where: Base-Base interactions energy: -219.323 where: short stacking energy: -91.167 Base-Backbone interact. energy: -0.688 local terms energy: -111.520536 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.611 (S_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: 316 Temperature: 1.200000 Total energy: -327.407054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.407054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.524567 (E_RNA) where: Base-Base interactions energy: -210.286 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.343 local terms energy: -116.895825 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -307.786737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.786737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.054918 (E_RNA) where: Base-Base interactions energy: -196.893 where: short stacking energy: -80.926 Base-Backbone interact. energy: -0.806 local terms energy: -110.355061 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -311.649089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.649089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.911470 (E_RNA) where: Base-Base interactions energy: -203.026 where: short stacking energy: -81.622 Base-Backbone interact. energy: -1.218 local terms energy: -107.667021 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.262 (S_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: 316 Temperature: 1.350000 Total energy: -297.664648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.664648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.825802 (E_RNA) where: Base-Base interactions energy: -203.054 where: short stacking energy: -76.864 Base-Backbone interact. energy: -0.746 local terms energy: -94.025619 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. 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: -372.668174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.668174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.710254 (E_RNA) where: Base-Base interactions energy: -235.233 where: short stacking energy: -101.529 Base-Backbone interact. energy: -1.861 local terms energy: -135.616430 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -358.033700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.033700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.145128 (E_RNA) where: Base-Base interactions energy: -226.064 where: short stacking energy: -98.786 Base-Backbone interact. energy: -1.091 local terms energy: -130.989631 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -350.719170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.719170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.832197 (E_RNA) where: Base-Base interactions energy: -224.249 where: short stacking energy: -95.147 Base-Backbone interact. energy: -0.166 local terms energy: -126.417194 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -352.772196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.772196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.189603 (E_RNA) where: Base-Base interactions energy: -220.215 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.374 local terms energy: -132.600994 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -332.361846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.361846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.615254 (E_RNA) where: Base-Base interactions energy: -213.171 where: short stacking energy: -87.061 Base-Backbone interact. energy: -0.230 local terms energy: -119.214425 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -326.178235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.178235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.267761 (E_RNA) where: Base-Base interactions energy: -211.479 where: short stacking energy: -87.788 Base-Backbone interact. energy: -0.783 local terms energy: -114.005464 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -332.486156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.486156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.625513 (E_RNA) where: Base-Base interactions energy: -221.539 where: short stacking energy: -87.449 Base-Backbone interact. energy: -0.632 local terms energy: -110.454795 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.139 (S_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: 317 Temperature: 1.250000 Total energy: -327.975455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.975455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.679747 (E_RNA) where: Base-Base interactions energy: -216.726 where: short stacking energy: -87.336 Base-Backbone interact. energy: -0.153 local terms energy: -111.800485 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -317.271192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.271192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.390133 (E_RNA) where: Base-Base interactions energy: -212.056 where: short stacking energy: -85.971 Base-Backbone interact. energy: -0.153 local terms energy: -105.180910 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -303.934330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.934330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.037944 (E_RNA) where: Base-Base interactions energy: -199.713 where: short stacking energy: -85.304 Base-Backbone interact. energy: -0.128 local terms energy: -104.197054 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -374.749507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.749507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.875697 (E_RNA) where: Base-Base interactions energy: -231.333 where: short stacking energy: -105.634 Base-Backbone interact. energy: -0.419 local terms energy: -143.123547 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -369.268030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.268030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.282919 (E_RNA) where: Base-Base interactions energy: -236.303 where: short stacking energy: -99.942 Base-Backbone interact. energy: -0.602 local terms energy: -132.377843 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.015 (S_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: 318 Temperature: 1.000000 Total energy: -352.995150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.995150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.136860 (E_RNA) where: Base-Base interactions energy: -228.679 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.014 local terms energy: -124.443271 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -347.743792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.743792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.779234 (E_RNA) where: Base-Base interactions energy: -227.622 where: short stacking energy: -99.846 Base-Backbone interact. energy: -0.142 local terms energy: -120.015682 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -335.356442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.356442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.372644 (E_RNA) where: Base-Base interactions energy: -220.971 where: short stacking energy: -90.940 Base-Backbone interact. energy: -0.130 local terms energy: -114.272034 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.016 (S_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: 318 Temperature: 1.150000 Total energy: -331.049795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.049795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.263069 (E_RNA) where: Base-Base interactions energy: -214.327 where: short stacking energy: -84.653 Base-Backbone interact. energy: -0.051 local terms energy: -116.885066 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -319.371240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.371240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.681730 (E_RNA) where: Base-Base interactions energy: -206.720 where: short stacking energy: -89.216 Base-Backbone interact. energy: -0.396 local terms energy: -112.565610 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -307.603483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.603483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.514142 (E_RNA) where: Base-Base interactions energy: -195.613 where: short stacking energy: -74.925 Base-Backbone interact. energy: 1.712 local terms energy: -114.612811 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -307.170925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.170925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.272880 (E_RNA) where: Base-Base interactions energy: -192.533 where: short stacking energy: -71.907 Base-Backbone interact. energy: 0.379 local terms energy: -115.118309 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -294.043825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.043825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.593688 (E_RNA) where: Base-Base interactions energy: -189.058 where: short stacking energy: -80.878 Base-Backbone interact. energy: -0.814 local terms energy: -105.721580 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -368.590770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.590770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.799775 (E_RNA) where: Base-Base interactions energy: -235.125 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.098 local terms energy: -133.576609 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -365.300046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.300046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.457500 (E_RNA) where: Base-Base interactions energy: -241.536 where: short stacking energy: -107.430 Base-Backbone interact. energy: 1.950 local terms energy: -125.872053 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.157 (S_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: 319 Temperature: 1.000000 Total energy: -354.394211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.394211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.539556 (E_RNA) where: Base-Base interactions energy: -219.564 where: short stacking energy: -85.785 Base-Backbone interact. energy: -0.329 local terms energy: -134.646429 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -351.325229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.325229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.483297 (E_RNA) where: Base-Base interactions energy: -219.838 where: short stacking energy: -98.631 Base-Backbone interact. energy: -1.107 local terms energy: -130.538533 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -336.596892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.596892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.779850 (E_RNA) where: Base-Base interactions energy: -222.166 where: short stacking energy: -95.631 Base-Backbone interact. energy: -0.213 local terms energy: -114.400648 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -325.136802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.136802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.472268 (E_RNA) where: Base-Base interactions energy: -208.615 where: short stacking energy: -83.785 Base-Backbone interact. energy: -1.295 local terms energy: -115.563060 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -331.931457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.931457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.176629 (E_RNA) where: Base-Base interactions energy: -202.497 where: short stacking energy: -83.040 Base-Backbone interact. energy: -0.228 local terms energy: -129.451901 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.245 (S_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: 319 Temperature: 1.250000 Total energy: -320.829125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.829125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.014729 (E_RNA) where: Base-Base interactions energy: -215.586 where: short stacking energy: -84.448 Base-Backbone interact. energy: -0.337 local terms energy: -105.091216 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -322.578002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.578002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.671614 (E_RNA) where: Base-Base interactions energy: -217.866 where: short stacking energy: -96.828 Base-Backbone interact. energy: 1.886 local terms energy: -106.691871 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -306.319805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.319805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.465294 (E_RNA) where: Base-Base interactions energy: -197.127 where: short stacking energy: -71.759 Base-Backbone interact. energy: -0.659 local terms energy: -108.679309 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -383.114042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.114042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.208478 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -107.617 Base-Backbone interact. energy: -1.590 local terms energy: -143.301431 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -370.424416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.424416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.674192 (E_RNA) where: Base-Base interactions energy: -233.965 where: short stacking energy: -104.735 Base-Backbone interact. energy: -0.107 local terms energy: -136.602417 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -364.404668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.404668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.537568 (E_RNA) where: Base-Base interactions energy: -243.040 where: short stacking energy: -107.517 Base-Backbone interact. energy: -0.012 local terms energy: -121.484682 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -347.909230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.909230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.095355 (E_RNA) where: Base-Base interactions energy: -227.684 where: short stacking energy: -97.670 Base-Backbone interact. energy: -1.056 local terms energy: -119.355360 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -361.158570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.158570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.683819 (E_RNA) where: Base-Base interactions energy: -229.663 where: short stacking energy: -101.098 Base-Backbone interact. energy: -0.848 local terms energy: -131.172831 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -319.186245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.186245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.259417 (E_RNA) where: Base-Base interactions energy: -216.946 where: short stacking energy: -86.542 Base-Backbone interact. energy: -0.281 local terms energy: -102.032387 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.073 (S_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: 320 Temperature: 1.200000 Total energy: -323.911657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.911657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.284941 (E_RNA) where: Base-Base interactions energy: -215.694 where: short stacking energy: -94.606 Base-Backbone interact. energy: -0.404 local terms energy: -108.187255 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -321.448234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.448234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.503203 (E_RNA) where: Base-Base interactions energy: -210.732 where: short stacking energy: -88.007 Base-Backbone interact. energy: -0.507 local terms energy: -110.264000 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -312.371948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.371948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.642297 (E_RNA) where: Base-Base interactions energy: -196.718 where: short stacking energy: -73.219 Base-Backbone interact. energy: -0.126 local terms energy: -115.797634 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -305.750436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.750436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.154525 (E_RNA) where: Base-Base interactions energy: -195.274 where: short stacking energy: -75.903 Base-Backbone interact. energy: -1.308 local terms energy: -109.572909 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -381.385735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.385735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.394079 (E_RNA) where: Base-Base interactions energy: -243.874 where: short stacking energy: -113.110 Base-Backbone interact. energy: -0.008 local terms energy: -137.511694 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -370.817901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.817901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.878947 (E_RNA) where: Base-Base interactions energy: -241.903 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.153 local terms energy: -128.822452 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -345.999606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.999606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.133846 (E_RNA) where: Base-Base interactions energy: -228.666 where: short stacking energy: -98.619 Base-Backbone interact. energy: -0.428 local terms energy: -117.040076 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -346.676420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.676420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.746349 (E_RNA) where: Base-Base interactions energy: -220.666 where: short stacking energy: -93.848 Base-Backbone interact. energy: -0.203 local terms energy: -125.876668 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -346.963581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.963581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.072703 (E_RNA) where: Base-Base interactions energy: -220.286 where: short stacking energy: -88.887 Base-Backbone interact. energy: -0.810 local terms energy: -125.976394 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -328.872605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.872605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.089886 (E_RNA) where: Base-Base interactions energy: -218.796 where: short stacking energy: -97.875 Base-Backbone interact. energy: -0.109 local terms energy: -110.184735 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -332.834571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.834571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.057637 (E_RNA) where: Base-Base interactions energy: -212.525 where: short stacking energy: -89.584 Base-Backbone interact. energy: -0.378 local terms energy: -120.154844 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -323.332620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.332620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.559100 (E_RNA) where: Base-Base interactions energy: -208.714 where: short stacking energy: -85.648 Base-Backbone interact. energy: -0.137 local terms energy: -114.707414 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -308.057824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.057824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.227078 (E_RNA) where: Base-Base interactions energy: -203.405 where: short stacking energy: -79.979 Base-Backbone interact. energy: -0.146 local terms energy: -104.676719 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -315.381664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.381664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.381664 (E_RNA) where: Base-Base interactions energy: -214.692 where: short stacking energy: -86.364 Base-Backbone interact. energy: -0.819 local terms energy: -99.870673 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -22.047 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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -381.555766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.555766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.591701 (E_RNA) where: Base-Base interactions energy: -238.987 where: short stacking energy: -109.740 Base-Backbone interact. energy: -0.182 local terms energy: -142.422237 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -375.248323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.248323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.430659 (E_RNA) where: Base-Base interactions energy: -242.344 where: short stacking energy: -109.372 Base-Backbone interact. energy: -1.157 local terms energy: -131.929393 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -353.013200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.013200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.055892 (E_RNA) where: Base-Base interactions energy: -223.139 where: short stacking energy: -96.480 Base-Backbone interact. energy: 0.213 local terms energy: -130.130127 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.043 (S_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: 322 Temperature: 1.050000 Total energy: -354.216887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.216887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.447270 (E_RNA) where: Base-Base interactions energy: -222.557 where: short stacking energy: -100.930 Base-Backbone interact. energy: -1.621 local terms energy: -130.268919 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -351.771310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.771310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.932713 (E_RNA) where: Base-Base interactions energy: -220.446 where: short stacking energy: -92.500 Base-Backbone interact. energy: 0.971 local terms energy: -132.457937 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -331.561441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.561441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.631379 (E_RNA) where: Base-Base interactions energy: -214.375 where: short stacking energy: -98.618 Base-Backbone interact. energy: -0.920 local terms energy: -116.335911 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -327.837466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.837466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.704836 (E_RNA) where: Base-Base interactions energy: -207.006 where: short stacking energy: -93.706 Base-Backbone interact. energy: -0.245 local terms energy: -122.453264 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -330.142868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.142868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.294750 (E_RNA) where: Base-Base interactions energy: -210.001 where: short stacking energy: -88.091 Base-Backbone interact. energy: -0.086 local terms energy: -120.208376 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -311.440770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.440770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.651034 (E_RNA) where: Base-Base interactions energy: -215.388 where: short stacking energy: -89.017 Base-Backbone interact. energy: -0.416 local terms energy: -95.847263 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -308.866380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.866380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.241674 (E_RNA) where: Base-Base interactions energy: -194.770 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.895 local terms energy: -113.576793 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -376.755543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.755543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.973476 (E_RNA) where: Base-Base interactions energy: -235.089 where: short stacking energy: -106.520 Base-Backbone interact. energy: -0.022 local terms energy: -141.861984 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -372.286599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.286599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.349639 (E_RNA) where: Base-Base interactions energy: -234.483 where: short stacking energy: -110.143 Base-Backbone interact. energy: -0.368 local terms energy: -137.499233 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -360.622382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.622382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.842729 (E_RNA) where: Base-Base interactions energy: -227.911 where: short stacking energy: -105.688 Base-Backbone interact. energy: -0.879 local terms energy: -132.052887 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -347.014023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.014023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.157758 (E_RNA) where: Base-Base interactions energy: -226.040 where: short stacking energy: -103.920 Base-Backbone interact. energy: -0.571 local terms energy: -120.546335 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -343.532297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.532297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.690014 (E_RNA) where: Base-Base interactions energy: -212.825 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.186 local terms energy: -130.678487 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.158 (S_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: 323 Temperature: 1.150000 Total energy: -336.236994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.236994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.442865 (E_RNA) where: Base-Base interactions energy: -218.969 where: short stacking energy: -98.822 Base-Backbone interact. energy: -0.098 local terms energy: -117.375979 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.206 (S_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: 323 Temperature: 1.200000 Total energy: -323.242200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.242200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.527652 (E_RNA) where: Base-Base interactions energy: -215.363 where: short stacking energy: -81.921 Base-Backbone interact. energy: -0.451 local terms energy: -107.713131 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -310.634367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.634367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.758300 (E_RNA) where: Base-Base interactions energy: -204.642 where: short stacking energy: -89.228 Base-Backbone interact. energy: -0.565 local terms energy: -105.551650 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -321.919467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.919467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.265644 (E_RNA) where: Base-Base interactions energy: -214.480 where: short stacking energy: -86.236 Base-Backbone interact. energy: -0.112 local terms energy: -107.673296 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -309.412472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.412472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.852115 (E_RNA) where: Base-Base interactions energy: -194.880 where: short stacking energy: -73.845 Base-Backbone interact. energy: -0.054 local terms energy: -114.918213 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.440 (S_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: 324 Temperature: 0.900000 Total energy: -366.342791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.342791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.712782 (E_RNA) where: Base-Base interactions energy: -230.667 where: short stacking energy: -98.956 Base-Backbone interact. energy: -1.944 local terms energy: -134.101698 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -374.016845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.016845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.212915 (E_RNA) where: Base-Base interactions energy: -236.638 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.127 local terms energy: -137.448257 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -355.813940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.813940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.060510 (E_RNA) where: Base-Base interactions energy: -224.870 where: short stacking energy: -98.838 Base-Backbone interact. energy: -0.699 local terms energy: -130.491787 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -350.378141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.378141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.566580 (E_RNA) where: Base-Base interactions energy: -232.879 where: short stacking energy: -99.374 Base-Backbone interact. energy: -1.057 local terms energy: -116.629846 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -339.951939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.951939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.139893 (E_RNA) where: Base-Base interactions energy: -218.302 where: short stacking energy: -97.104 Base-Backbone interact. energy: -0.192 local terms energy: -121.645623 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -335.263392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.263392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.309508 (E_RNA) where: Base-Base interactions energy: -212.546 where: short stacking energy: -91.639 Base-Backbone interact. energy: -0.781 local terms energy: -121.982992 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -331.328034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.328034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.424425 (E_RNA) where: Base-Base interactions energy: -215.215 where: short stacking energy: -94.837 Base-Backbone interact. energy: -0.054 local terms energy: -116.155214 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -319.221452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.221452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.688486 (E_RNA) where: Base-Base interactions energy: -205.861 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.920 local terms energy: -112.907791 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -316.850790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.850790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.076678 (E_RNA) where: Base-Base interactions energy: -204.704 where: short stacking energy: -79.711 Base-Backbone interact. energy: -0.291 local terms energy: -112.081916 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -303.809232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.809232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.283758 (E_RNA) where: Base-Base interactions energy: -196.676 where: short stacking energy: -83.973 Base-Backbone interact. energy: 0.901 local terms energy: -108.508111 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -376.608565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.608565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.699899 (E_RNA) where: Base-Base interactions energy: -237.156 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.252 local terms energy: -139.291934 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -366.964946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.964946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.141266 (E_RNA) where: Base-Base interactions energy: -234.728 where: short stacking energy: -109.297 Base-Backbone interact. energy: 0.172 local terms energy: -132.585222 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.176 (S_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: 325 Temperature: 1.000000 Total energy: -362.381420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.381420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.527829 (E_RNA) where: Base-Base interactions energy: -236.597 where: short stacking energy: -104.549 Base-Backbone interact. energy: -1.172 local terms energy: -124.758554 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -359.283446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.283446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.543034 (E_RNA) where: Base-Base interactions energy: -231.636 where: short stacking energy: -101.688 Base-Backbone interact. energy: -0.456 local terms energy: -127.450940 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -345.316052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.316052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.468935 (E_RNA) where: Base-Base interactions energy: -227.925 where: short stacking energy: -98.279 Base-Backbone interact. energy: -0.501 local terms energy: -117.042660 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.153 (S_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: 325 Temperature: 1.150000 Total energy: -323.076774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.076774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.232710 (E_RNA) where: Base-Base interactions energy: -216.588 where: short stacking energy: -88.216 Base-Backbone interact. energy: -0.266 local terms energy: -106.378353 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -327.247486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.247486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.395718 (E_RNA) where: Base-Base interactions energy: -217.388 where: short stacking energy: -94.489 Base-Backbone interact. energy: 0.278 local terms energy: -110.285534 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -325.341873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.341873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.430086 (E_RNA) where: Base-Base interactions energy: -222.474 where: short stacking energy: -88.998 Base-Backbone interact. energy: -0.279 local terms energy: -102.677176 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -317.378662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.378662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.441616 (E_RNA) where: Base-Base interactions energy: -209.677 where: short stacking energy: -83.103 Base-Backbone interact. energy: -0.850 local terms energy: -106.914704 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -300.760030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.760030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.080959 (E_RNA) where: Base-Base interactions energy: -185.326 where: short stacking energy: -67.222 Base-Backbone interact. energy: 0.255 local terms energy: -116.010597 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -362.970159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.970159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.138165 (E_RNA) where: Base-Base interactions energy: -235.266 where: short stacking energy: -99.955 Base-Backbone interact. energy: -0.009 local terms energy: -127.862884 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.168 (S_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: 326 Temperature: 0.950000 Total energy: -353.553169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.553169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.670476 (E_RNA) where: Base-Base interactions energy: -236.763 where: short stacking energy: -96.275 Base-Backbone interact. energy: -1.332 local terms energy: -115.574827 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -347.387423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.387423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.511995 (E_RNA) where: Base-Base interactions energy: -217.193 where: short stacking energy: -84.173 Base-Backbone interact. energy: -1.424 local terms energy: -128.895167 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.125 (S_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: 326 Temperature: 1.050000 Total energy: -355.362044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.362044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.773844 (E_RNA) where: Base-Base interactions energy: -229.102 where: short stacking energy: -109.359 Base-Backbone interact. energy: -0.211 local terms energy: -126.460977 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.412 (S_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: 326 Temperature: 1.100000 Total energy: -340.270201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.270201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.333012 (E_RNA) where: Base-Base interactions energy: -219.346 where: short stacking energy: -99.749 Base-Backbone interact. energy: -1.447 local terms energy: -119.540602 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -341.788096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.788096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.020774 (E_RNA) where: Base-Base interactions energy: -213.242 where: short stacking energy: -88.597 Base-Backbone interact. energy: -0.043 local terms energy: -128.736114 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.233 (S_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: 326 Temperature: 1.200000 Total energy: -318.706146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.706146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.083332 (E_RNA) where: Base-Base interactions energy: -204.905 where: short stacking energy: -91.380 Base-Backbone interact. energy: 0.360 local terms energy: -114.538340 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -317.138976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.138976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.279085 (E_RNA) where: Base-Base interactions energy: -214.641 where: short stacking energy: -81.163 Base-Backbone interact. energy: 1.166 local terms energy: -103.804383 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -319.060189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.060189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.130927 (E_RNA) where: Base-Base interactions energy: -207.012 where: short stacking energy: -79.512 Base-Backbone interact. energy: -0.066 local terms energy: -112.053385 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -307.941284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.941284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.129704 (E_RNA) where: Base-Base interactions energy: -195.268 where: short stacking energy: -81.099 Base-Backbone interact. energy: 1.067 local terms energy: -113.928194 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -378.468952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.468952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.588658 (E_RNA) where: Base-Base interactions energy: -232.232 where: short stacking energy: -103.499 Base-Backbone interact. energy: -1.375 local terms energy: -144.981888 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -363.340116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.340116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.480623 (E_RNA) where: Base-Base interactions energy: -232.677 where: short stacking energy: -97.633 Base-Backbone interact. energy: -0.138 local terms energy: -130.664953 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.141 (S_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: 327 Temperature: 1.000000 Total energy: -350.964640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.964640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.021575 (E_RNA) where: Base-Base interactions energy: -216.604 where: short stacking energy: -90.866 Base-Backbone interact. energy: -1.237 local terms energy: -133.180920 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.057 (S_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: 327 Temperature: 1.050000 Total energy: -351.703260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.703260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.732882 (E_RNA) where: Base-Base interactions energy: -233.635 where: short stacking energy: -109.595 Base-Backbone interact. energy: -1.648 local terms energy: -116.449566 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -341.384583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.384583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.441527 (E_RNA) where: Base-Base interactions energy: -218.009 where: short stacking energy: -87.101 Base-Backbone interact. energy: 0.118 local terms energy: -123.550266 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -334.350032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.350032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.452134 (E_RNA) where: Base-Base interactions energy: -208.213 where: short stacking energy: -82.307 Base-Backbone interact. energy: -1.877 local terms energy: -124.362806 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -327.738978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.738978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.079110 (E_RNA) where: Base-Base interactions energy: -211.453 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.434 local terms energy: -116.192866 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -313.732422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.732422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.024637 (E_RNA) where: Base-Base interactions energy: -208.992 where: short stacking energy: -88.314 Base-Backbone interact. energy: -0.018 local terms energy: -105.014855 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -311.223997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.223997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.306773 (E_RNA) where: Base-Base interactions energy: -191.591 where: short stacking energy: -77.065 Base-Backbone interact. energy: 0.523 local terms energy: -120.239094 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -313.349341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.349341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.484240 (E_RNA) where: Base-Base interactions energy: -201.832 where: short stacking energy: -76.080 Base-Backbone interact. energy: -0.060 local terms energy: -111.592302 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -365.972537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.972537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.003588 (E_RNA) where: Base-Base interactions energy: -232.084 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.502 local terms energy: -133.417975 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -362.653434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.653434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.751338 (E_RNA) where: Base-Base interactions energy: -228.480 where: short stacking energy: -100.342 Base-Backbone interact. energy: -0.007 local terms energy: -134.264574 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -366.299851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.299851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.447480 (E_RNA) where: Base-Base interactions energy: -228.444 where: short stacking energy: -105.469 Base-Backbone interact. energy: -1.209 local terms energy: -136.794951 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.148 (S_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: 328 Temperature: 1.050000 Total energy: -357.688347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.688347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.113016 (E_RNA) where: Base-Base interactions energy: -227.159 where: short stacking energy: -98.506 Base-Backbone interact. energy: -0.780 local terms energy: -130.173507 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -348.028799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.028799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.611295 (E_RNA) where: Base-Base interactions energy: -226.557 where: short stacking energy: -104.059 Base-Backbone interact. energy: 1.016 local terms energy: -123.069756 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. 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: -336.740503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.740503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.886297 (E_RNA) where: Base-Base interactions energy: -215.037 where: short stacking energy: -88.795 Base-Backbone interact. energy: 1.177 local terms energy: -123.026249 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.146 (S_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: 328 Temperature: 1.200000 Total energy: -327.596028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.596028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.344478 (E_RNA) where: Base-Base interactions energy: -211.425 where: short stacking energy: -90.161 Base-Backbone interact. energy: 0.807 local terms energy: -117.726069 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -321.261679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.261679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.476801 (E_RNA) where: Base-Base interactions energy: -207.659 where: short stacking energy: -89.444 Base-Backbone interact. energy: -0.199 local terms energy: -113.619352 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -309.925234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.925234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.062821 (E_RNA) where: Base-Base interactions energy: -208.697 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.469 local terms energy: -100.896592 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -311.479294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.479294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.630050 (E_RNA) where: Base-Base interactions energy: -193.359 where: short stacking energy: -74.543 Base-Backbone interact. energy: -0.217 local terms energy: -118.054715 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -371.505626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.505626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.537779 (E_RNA) where: Base-Base interactions energy: -235.092 where: short stacking energy: -101.435 Base-Backbone interact. energy: -0.286 local terms energy: -136.159495 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -365.087307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.087307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.215059 (E_RNA) where: Base-Base interactions energy: -230.791 where: short stacking energy: -98.158 Base-Backbone interact. energy: -0.036 local terms energy: -134.387536 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -361.254507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.254507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.432133 (E_RNA) where: Base-Base interactions energy: -235.899 where: short stacking energy: -106.677 Base-Backbone interact. energy: -0.765 local terms energy: -124.767261 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -336.687260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.687260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.910315 (E_RNA) where: Base-Base interactions energy: -218.591 where: short stacking energy: -85.281 Base-Backbone interact. energy: 2.255 local terms energy: -120.574659 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -339.414189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.414189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.414189 (E_RNA) where: Base-Base interactions energy: -216.833 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.793 local terms energy: -121.788058 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -22.216 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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -332.359085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.359085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.575200 (E_RNA) where: Base-Base interactions energy: -219.100 where: short stacking energy: -91.498 Base-Backbone interact. energy: 2.478 local terms energy: -115.953068 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.216 (S_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: 329 Temperature: 1.200000 Total energy: -317.878159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.878159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.230613 (E_RNA) where: Base-Base interactions energy: -205.136 where: short stacking energy: -85.953 Base-Backbone interact. energy: -0.066 local terms energy: -113.029119 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -323.300747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.300747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.505847 (E_RNA) where: Base-Base interactions energy: -212.694 where: short stacking energy: -90.841 Base-Backbone interact. energy: 0.612 local terms energy: -111.423661 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -315.872729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.872729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.226601 (E_RNA) where: Base-Base interactions energy: -201.768 where: short stacking energy: -89.921 Base-Backbone interact. energy: 1.257 local terms energy: -115.715587 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -302.657916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.657916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.911886 (E_RNA) where: Base-Base interactions energy: -193.530 where: short stacking energy: -71.459 Base-Backbone interact. energy: -1.501 local terms energy: -107.880860 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -376.225156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.225156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.266138 (E_RNA) where: Base-Base interactions energy: -235.055 where: short stacking energy: -107.526 Base-Backbone interact. energy: -0.971 local terms energy: -140.240827 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -369.486070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.486070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.595962 (E_RNA) where: Base-Base interactions energy: -235.668 where: short stacking energy: -108.556 Base-Backbone interact. energy: -0.460 local terms energy: -133.468196 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -355.634453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.634453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.791193 (E_RNA) where: Base-Base interactions energy: -221.530 where: short stacking energy: -98.840 Base-Backbone interact. energy: -0.588 local terms energy: -133.673278 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -343.532423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.532423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.668502 (E_RNA) where: Base-Base interactions energy: -207.545 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.504 local terms energy: -135.619740 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -348.651673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.651673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.869273 (E_RNA) where: Base-Base interactions energy: -229.196 where: short stacking energy: -96.683 Base-Backbone interact. energy: -0.294 local terms energy: -119.379626 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -332.389696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.389696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.650247 (E_RNA) where: Base-Base interactions energy: -212.168 where: short stacking energy: -89.697 Base-Backbone interact. energy: -0.245 local terms energy: -120.237155 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.261 (S_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: -331.787165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.787165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.951242 (E_RNA) where: Base-Base interactions energy: -211.804 where: short stacking energy: -84.546 Base-Backbone interact. energy: -0.568 local terms energy: -119.578822 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.164 (S_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: 330 Temperature: 1.250000 Total energy: -320.133247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.133247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.155966 (E_RNA) where: Base-Base interactions energy: -197.939 where: short stacking energy: -77.432 Base-Backbone interact. energy: -2.410 local terms energy: -119.806479 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -316.033812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.033812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.127069 (E_RNA) where: Base-Base interactions energy: -208.610 where: short stacking energy: -85.169 Base-Backbone interact. energy: -0.158 local terms energy: -107.359633 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -304.527193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.527193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.809949 (E_RNA) where: Base-Base interactions energy: -195.623 where: short stacking energy: -78.302 Base-Backbone interact. energy: -0.128 local terms energy: -109.058128 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -369.116036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.116036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.134794 (E_RNA) where: Base-Base interactions energy: -224.794 where: short stacking energy: -93.554 Base-Backbone interact. energy: -0.165 local terms energy: -144.176452 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -362.913272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.913272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.423321 (E_RNA) where: Base-Base interactions energy: -233.388 where: short stacking energy: -93.729 Base-Backbone interact. energy: 0.323 local terms energy: -130.358176 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -353.374018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.374018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.516200 (E_RNA) where: Base-Base interactions energy: -225.466 where: short stacking energy: -96.389 Base-Backbone interact. energy: -0.555 local terms energy: -127.495123 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -336.831779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.831779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.962792 (E_RNA) where: Base-Base interactions energy: -210.553 where: short stacking energy: -89.760 Base-Backbone interact. energy: -0.158 local terms energy: -126.252557 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -353.398620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.398620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.629314 (E_RNA) where: Base-Base interactions energy: -231.079 where: short stacking energy: -96.450 Base-Backbone interact. energy: -0.498 local terms energy: -122.052989 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 0.231 (S_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: -336.403682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.403682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.412825 (E_RNA) where: Base-Base interactions energy: -216.661 where: short stacking energy: -94.231 Base-Backbone interact. energy: -0.868 local terms energy: -118.883974 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -322.260668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.260668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.520209 (E_RNA) where: Base-Base interactions energy: -206.504 where: short stacking energy: -89.574 Base-Backbone interact. energy: -0.552 local terms energy: -115.464550 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -321.275592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.275592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.583603 (E_RNA) where: Base-Base interactions energy: -206.141 where: short stacking energy: -83.281 Base-Backbone interact. energy: -0.170 local terms energy: -115.272690 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -317.355095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.355095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.818108 (E_RNA) where: Base-Base interactions energy: -208.023 where: short stacking energy: -81.978 Base-Backbone interact. energy: 0.079 local terms energy: -109.874555 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -307.343443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.343443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.104009 (E_RNA) where: Base-Base interactions energy: -202.205 where: short stacking energy: -85.867 Base-Backbone interact. energy: 1.071 local terms energy: -106.970460 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.761 (S_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: 332 Temperature: 0.900000 Total energy: -371.638526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.638526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.743564 (E_RNA) where: Base-Base interactions energy: -238.180 where: short stacking energy: -99.934 Base-Backbone interact. energy: -0.745 local terms energy: -132.818567 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -361.069316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.069316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.119318 (E_RNA) where: Base-Base interactions energy: -236.222 where: short stacking energy: -104.844 Base-Backbone interact. energy: -1.653 local terms energy: -123.244014 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -353.836723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.836723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.976730 (E_RNA) where: Base-Base interactions energy: -218.167 where: short stacking energy: -93.767 Base-Backbone interact. energy: -2.205 local terms energy: -133.604248 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -354.333942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.333942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.490603 (E_RNA) where: Base-Base interactions energy: -227.721 where: short stacking energy: -104.930 Base-Backbone interact. energy: -1.250 local terms energy: -125.519340 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -339.192998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.192998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.311151 (E_RNA) where: Base-Base interactions energy: -220.589 where: short stacking energy: -90.321 Base-Backbone interact. energy: -0.503 local terms energy: -118.219324 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -339.222124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.222124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.496040 (E_RNA) where: Base-Base interactions energy: -213.901 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.103 local terms energy: -125.491967 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -330.450087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.450087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.554218 (E_RNA) where: Base-Base interactions energy: -220.159 where: short stacking energy: -98.573 Base-Backbone interact. energy: -0.395 local terms energy: -109.999903 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -330.871646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.871646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.247720 (E_RNA) where: Base-Base interactions energy: -216.170 where: short stacking energy: -89.793 Base-Backbone interact. energy: -0.841 local terms energy: -114.236168 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -305.479372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.479372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.107187 (E_RNA) where: Base-Base interactions energy: -192.762 where: short stacking energy: -78.821 Base-Backbone interact. energy: -0.274 local terms energy: -113.070678 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -308.831888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.831888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.885237 (E_RNA) where: Base-Base interactions energy: -196.333 where: short stacking energy: -70.578 Base-Backbone interact. energy: -0.138 local terms energy: -112.414493 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -374.915440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.915440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.963209 (E_RNA) where: Base-Base interactions energy: -236.057 where: short stacking energy: -102.771 Base-Backbone interact. energy: -0.056 local terms energy: -138.850050 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.048 (S_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: 333 Temperature: 0.950000 Total energy: -370.105614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.105614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.284635 (E_RNA) where: Base-Base interactions energy: -235.139 where: short stacking energy: -107.021 Base-Backbone interact. energy: -1.875 local terms energy: -133.271146 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -354.919883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.919883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.163347 (E_RNA) where: Base-Base interactions energy: -220.218 where: short stacking energy: -97.899 Base-Backbone interact. energy: -2.944 local terms energy: -132.001837 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -344.531790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.531790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.805380 (E_RNA) where: Base-Base interactions energy: -215.699 where: short stacking energy: -90.879 Base-Backbone interact. energy: -0.667 local terms energy: -128.439508 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -348.795289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.795289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.843540 (E_RNA) where: Base-Base interactions energy: -227.926 where: short stacking energy: -95.661 Base-Backbone interact. energy: -0.518 local terms energy: -120.399369 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -329.443253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.443253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.712911 (E_RNA) where: Base-Base interactions energy: -215.384 where: short stacking energy: -87.124 Base-Backbone interact. energy: -0.402 local terms energy: -113.927147 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -337.210024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.210024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.347951 (E_RNA) where: Base-Base interactions energy: -221.356 where: short stacking energy: -90.317 Base-Backbone interact. energy: 1.177 local terms energy: -117.169298 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -322.069337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.069337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.188267 (E_RNA) where: Base-Base interactions energy: -214.749 where: short stacking energy: -95.567 Base-Backbone interact. energy: -0.504 local terms energy: -106.934930 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.119 (S_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: 333 Temperature: 1.300000 Total energy: -312.011893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.011893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.559187 (E_RNA) where: Base-Base interactions energy: -204.809 where: short stacking energy: -83.005 Base-Backbone interact. energy: -1.252 local terms energy: -106.497421 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -306.640622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.640622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.339959 (E_RNA) where: Base-Base interactions energy: -205.197 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.160 local terms energy: -101.983489 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -378.886810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.886810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.114081 (E_RNA) where: Base-Base interactions energy: -248.885 where: short stacking energy: -113.343 Base-Backbone interact. energy: -0.585 local terms energy: -129.643704 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -376.536227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.536227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.645591 (E_RNA) where: Base-Base interactions energy: -244.116 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.115 local terms energy: -132.415108 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -353.154423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.154423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.264528 (E_RNA) where: Base-Base interactions energy: -233.102 where: short stacking energy: -101.250 Base-Backbone interact. energy: -2.364 local terms energy: -117.798503 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -341.824534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.824534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.876970 (E_RNA) where: Base-Base interactions energy: -234.589 where: short stacking energy: -92.947 Base-Backbone interact. energy: 0.640 local terms energy: -107.928197 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -335.164202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.164202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.498020 (E_RNA) where: Base-Base interactions energy: -215.829 where: short stacking energy: -92.795 Base-Backbone interact. energy: -0.132 local terms energy: -119.536336 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.334 (S_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: 334 Temperature: 1.150000 Total energy: -320.924225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.924225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.149626 (E_RNA) where: Base-Base interactions energy: -201.795 where: short stacking energy: -82.874 Base-Backbone interact. energy: -0.391 local terms energy: -118.963500 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -318.828494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.828494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.937247 (E_RNA) where: Base-Base interactions energy: -205.300 where: short stacking energy: -77.094 Base-Backbone interact. energy: 1.807 local terms energy: -115.444069 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.109 (S_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: 334 Temperature: 1.250000 Total energy: -319.345094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.345094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.627008 (E_RNA) where: Base-Base interactions energy: -211.131 where: short stacking energy: -92.086 Base-Backbone interact. energy: -0.833 local terms energy: -107.662717 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -323.257480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.257480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.375198 (E_RNA) where: Base-Base interactions energy: -208.469 where: short stacking energy: -85.096 Base-Backbone interact. energy: -0.074 local terms energy: -114.831746 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -301.248194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.248194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.536196 (E_RNA) where: Base-Base interactions energy: -202.265 where: short stacking energy: -77.144 Base-Backbone interact. energy: -0.519 local terms energy: -98.752694 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.288 (S_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: 335 Temperature: 0.900000 Total energy: -371.974698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.974698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.111560 (E_RNA) where: Base-Base interactions energy: -229.886 where: short stacking energy: -102.544 Base-Backbone interact. energy: -1.250 local terms energy: -140.975814 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -365.049702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.049702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.169365 (E_RNA) where: Base-Base interactions energy: -236.927 where: short stacking energy: -111.465 Base-Backbone interact. energy: -0.220 local terms energy: -128.022976 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.120 (S_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: 335 Temperature: 1.000000 Total energy: -352.635267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.635267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.786674 (E_RNA) where: Base-Base interactions energy: -217.947 where: short stacking energy: -91.190 Base-Backbone interact. energy: -0.004 local terms energy: -134.835390 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -345.754814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.754814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.874027 (E_RNA) where: Base-Base interactions energy: -226.901 where: short stacking energy: -96.009 Base-Backbone interact. energy: -1.611 local terms energy: -117.361908 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -336.942998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.942998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.202035 (E_RNA) where: Base-Base interactions energy: -208.805 where: short stacking energy: -90.030 Base-Backbone interact. energy: -0.266 local terms energy: -128.130480 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -323.022194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.022194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.290430 (E_RNA) where: Base-Base interactions energy: -206.863 where: short stacking energy: -79.978 Base-Backbone interact. energy: -1.006 local terms energy: -115.422117 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -336.241974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.241974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.403031 (E_RNA) where: Base-Base interactions energy: -211.993 where: short stacking energy: -78.966 Base-Backbone interact. energy: 1.099 local terms energy: -125.509121 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -302.639867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.639867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.375208 (E_RNA) where: Base-Base interactions energy: -195.297 where: short stacking energy: -88.439 Base-Backbone interact. energy: 0.421 local terms energy: -108.498889 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.735 (S_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: 335 Temperature: 1.300000 Total energy: -310.585498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.585498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.992094 (E_RNA) where: Base-Base interactions energy: -205.713 where: short stacking energy: -75.589 Base-Backbone interact. energy: -0.938 local terms energy: -104.341727 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.407 (S_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: 335 Temperature: 1.350000 Total energy: -299.856226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.856226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.168712 (E_RNA) where: Base-Base interactions energy: -205.882 where: short stacking energy: -82.896 Base-Backbone interact. energy: 1.573 local terms energy: -95.859715 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -381.849823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.849823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.849823 (E_RNA) where: Base-Base interactions energy: -240.785 where: short stacking energy: -109.599 Base-Backbone interact. energy: -0.464 local terms energy: -140.601231 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -34.368 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -363.993232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.993232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.197900 (E_RNA) where: Base-Base interactions energy: -228.243 where: short stacking energy: -105.955 Base-Backbone interact. energy: -0.155 local terms energy: -135.799257 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -361.771444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.771444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.789299 (E_RNA) where: Base-Base interactions energy: -223.273 where: short stacking energy: -92.921 Base-Backbone interact. energy: -1.509 local terms energy: -137.006698 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -355.716316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.716316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.781119 (E_RNA) where: Base-Base interactions energy: -231.666 where: short stacking energy: -104.414 Base-Backbone interact. energy: -0.648 local terms energy: -123.467130 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.065 (S_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: 336 Temperature: 1.100000 Total energy: -335.661475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.661475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.897628 (E_RNA) where: Base-Base interactions energy: -211.250 where: short stacking energy: -95.096 Base-Backbone interact. energy: 0.339 local terms energy: -124.986953 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -327.631279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.631279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.985072 (E_RNA) where: Base-Base interactions energy: -216.943 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.568 local terms energy: -110.473861 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.354 (S_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: 336 Temperature: 1.200000 Total energy: -320.345512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.345512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.700672 (E_RNA) where: Base-Base interactions energy: -205.569 where: short stacking energy: -78.948 Base-Backbone interact. energy: -1.607 local terms energy: -113.524687 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -323.898243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.898243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.172856 (E_RNA) where: Base-Base interactions energy: -209.105 where: short stacking energy: -86.566 Base-Backbone interact. energy: 1.291 local terms energy: -116.359736 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -311.216110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.216110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.317330 (E_RNA) where: Base-Base interactions energy: -208.381 where: short stacking energy: -83.820 Base-Backbone interact. energy: -0.433 local terms energy: -102.503695 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -8.715 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -305.573734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.573734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.788885 (E_RNA) where: Base-Base interactions energy: -208.564 where: short stacking energy: -83.206 Base-Backbone interact. energy: 0.396 local terms energy: -97.621047 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -387.099206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.099206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.128481 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -113.813 Base-Backbone interact. energy: 0.001 local terms energy: -138.277884 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -357.534885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.534885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.738865 (E_RNA) where: Base-Base interactions energy: -230.961 where: short stacking energy: -95.722 Base-Backbone interact. energy: 1.898 local terms energy: -128.676139 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -356.036113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.036113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.423473 (E_RNA) where: Base-Base interactions energy: -230.960 where: short stacking energy: -104.540 Base-Backbone interact. energy: -0.262 local terms energy: -125.201232 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -342.508732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.508732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.722576 (E_RNA) where: Base-Base interactions energy: -221.533 where: short stacking energy: -98.024 Base-Backbone interact. energy: -1.490 local terms energy: -119.699937 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -339.723835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.723835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.771228 (E_RNA) where: Base-Base interactions energy: -215.967 where: short stacking energy: -82.558 Base-Backbone interact. energy: -0.146 local terms energy: -123.658354 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -331.887207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.887207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.952008 (E_RNA) where: Base-Base interactions energy: -209.893 where: short stacking energy: -86.875 Base-Backbone interact. energy: -1.332 local terms energy: -120.726410 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.065 (S_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: 337 Temperature: 1.200000 Total energy: -332.331905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.331905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.575597 (E_RNA) where: Base-Base interactions energy: -209.827 where: short stacking energy: -79.170 Base-Backbone interact. energy: -0.086 local terms energy: -122.662170 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -322.787577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.787577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.892097 (E_RNA) where: Base-Base interactions energy: -210.662 where: short stacking energy: -94.947 Base-Backbone interact. energy: -0.506 local terms energy: -112.723580 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 1.105 (S_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: 337 Temperature: 1.300000 Total energy: -331.610372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.610372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.790602 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -83.794 Base-Backbone interact. energy: -0.008 local terms energy: -124.399868 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -296.046590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.046590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.288285 (E_RNA) where: Base-Base interactions energy: -202.247 where: short stacking energy: -81.792 Base-Backbone interact. energy: 1.197 local terms energy: -95.238327 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -375.662309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.662309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.720738 (E_RNA) where: Base-Base interactions energy: -233.833 where: short stacking energy: -100.153 Base-Backbone interact. energy: -1.618 local terms energy: -140.269778 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.058 (S_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: 338 Temperature: 0.950000 Total energy: -364.482837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.482837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.760028 (E_RNA) where: Base-Base interactions energy: -229.811 where: short stacking energy: -104.796 Base-Backbone interact. energy: -1.863 local terms energy: -133.085469 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -359.356029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.356029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.431060 (E_RNA) where: Base-Base interactions energy: -222.738 where: short stacking energy: -90.693 Base-Backbone interact. energy: -0.452 local terms energy: -136.240885 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.075 (S_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: 338 Temperature: 1.050000 Total energy: -339.603365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.603365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.925592 (E_RNA) where: Base-Base interactions energy: -217.481 where: short stacking energy: -92.198 Base-Backbone interact. energy: -0.456 local terms energy: -121.988496 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -341.806840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.806840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.245084 (E_RNA) where: Base-Base interactions energy: -217.279 where: short stacking energy: -93.020 Base-Backbone interact. energy: -0.496 local terms energy: -124.469804 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -332.195768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.195768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.293964 (E_RNA) where: Base-Base interactions energy: -207.487 where: short stacking energy: -90.235 Base-Backbone interact. energy: -0.762 local terms energy: -124.045320 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.098 (S_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: 338 Temperature: 1.200000 Total energy: -325.976069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.976069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.683282 (E_RNA) where: Base-Base interactions energy: -206.125 where: short stacking energy: -84.921 Base-Backbone interact. energy: -0.123 local terms energy: -120.434934 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.707 (S_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: -323.928988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.928988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.945107 (E_RNA) where: Base-Base interactions energy: -202.225 where: short stacking energy: -81.972 Base-Backbone interact. energy: 0.208 local terms energy: -121.928842 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -300.446096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.446096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.617900 (E_RNA) where: Base-Base interactions energy: -193.350 where: short stacking energy: -75.982 Base-Backbone interact. energy: 0.752 local terms energy: -108.019803 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -17.068 Dist. restrs. and SS energy: 0.172 (S_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: 338 Temperature: 1.350000 Total energy: -313.044863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.044863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.233081 (E_RNA) where: Base-Base interactions energy: -207.829 where: short stacking energy: -84.347 Base-Backbone interact. energy: -2.518 local terms energy: -102.886972 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -367.154759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.154759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.164208 (E_RNA) where: Base-Base interactions energy: -241.543 where: short stacking energy: -107.789 Base-Backbone interact. energy: -0.248 local terms energy: -125.373226 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -362.797569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.797569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.899369 (E_RNA) where: Base-Base interactions energy: -226.174 where: short stacking energy: -97.718 Base-Backbone interact. energy: -0.425 local terms energy: -136.300293 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -357.603040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.603040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.889063 (E_RNA) where: Base-Base interactions energy: -222.710 where: short stacking energy: -99.263 Base-Backbone interact. energy: -0.999 local terms energy: -134.180623 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -340.153770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.153770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.218664 (E_RNA) where: Base-Base interactions energy: -213.495 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.370 local terms energy: -126.353191 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.065 (S_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: 339 Temperature: 1.100000 Total energy: -336.911816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.911816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.979184 (E_RNA) where: Base-Base interactions energy: -221.418 where: short stacking energy: -88.241 Base-Backbone interact. energy: -0.264 local terms energy: -115.297653 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -331.386956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.386956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.725914 (E_RNA) where: Base-Base interactions energy: -214.306 where: short stacking energy: -84.160 Base-Backbone interact. energy: 0.062 local terms energy: -117.482748 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -323.864333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.864333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.154907 (E_RNA) where: Base-Base interactions energy: -209.709 where: short stacking energy: -82.414 Base-Backbone interact. energy: -0.090 local terms energy: -114.356083 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -316.852422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.852422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.026975 (E_RNA) where: Base-Base interactions energy: -212.668 where: short stacking energy: -84.909 Base-Backbone interact. energy: 1.376 local terms energy: -105.735388 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.175 (S_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: 339 Temperature: 1.300000 Total energy: -317.629755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.629755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.794730 (E_RNA) where: Base-Base interactions energy: -206.079 where: short stacking energy: -78.025 Base-Backbone interact. energy: -0.623 local terms energy: -111.093040 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.165 (S_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: 339 Temperature: 1.350000 Total energy: -309.515981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.515981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.877716 (E_RNA) where: Base-Base interactions energy: -200.388 where: short stacking energy: -76.370 Base-Backbone interact. energy: -0.131 local terms energy: -109.359353 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -367.653086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.653086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.678079 (E_RNA) where: Base-Base interactions energy: -231.241 where: short stacking energy: -101.812 Base-Backbone interact. energy: -0.294 local terms energy: -136.143109 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -357.185828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.185828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.514417 (E_RNA) where: Base-Base interactions energy: -219.271 where: short stacking energy: -99.753 Base-Backbone interact. energy: 0.634 local terms energy: -138.878189 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.329 (S_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: 340 Temperature: 1.000000 Total energy: -350.091212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.091212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.509623 (E_RNA) where: Base-Base interactions energy: -222.638 where: short stacking energy: -99.344 Base-Backbone interact. energy: 0.114 local terms energy: -127.985884 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -338.437110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.437110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.527213 (E_RNA) where: Base-Base interactions energy: -212.647 where: short stacking energy: -78.053 Base-Backbone interact. energy: -0.987 local terms energy: -124.893397 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -341.229688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.229688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.351505 (E_RNA) where: Base-Base interactions energy: -212.572 where: short stacking energy: -83.776 Base-Backbone interact. energy: -2.028 local terms energy: -126.751994 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -334.486914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.486914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.515507 (E_RNA) where: Base-Base interactions energy: -211.813 where: short stacking energy: -86.695 Base-Backbone interact. energy: 0.325 local terms energy: -123.027838 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.029 (S_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: 340 Temperature: 1.200000 Total energy: -318.441477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.441477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.618609 (E_RNA) where: Base-Base interactions energy: -214.947 where: short stacking energy: -92.176 Base-Backbone interact. energy: -0.254 local terms energy: -103.417364 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -315.117821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.117821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.268858 (E_RNA) where: Base-Base interactions energy: -209.268 where: short stacking energy: -83.863 Base-Backbone interact. energy: -0.250 local terms energy: -105.750777 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -307.702551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.702551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.311619 (E_RNA) where: Base-Base interactions energy: -199.635 where: short stacking energy: -79.563 Base-Backbone interact. energy: -0.121 local terms energy: -108.555532 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -307.098956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.098956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.298731 (E_RNA) where: Base-Base interactions energy: -196.201 where: short stacking energy: -78.031 Base-Backbone interact. energy: 1.933 local terms energy: -113.030816 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.200 (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: 341 Temperature: 0.900000 Total energy: -369.970620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.970620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.548801 (E_RNA) where: Base-Base interactions energy: -228.025 where: short stacking energy: -100.982 Base-Backbone interact. energy: 0.713 local terms energy: -143.236933 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.578 (S_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: 341 Temperature: 0.950000 Total energy: -355.221507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.221507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.519810 (E_RNA) where: Base-Base interactions energy: -226.770 where: short stacking energy: -101.133 Base-Backbone interact. energy: -1.323 local terms energy: -127.426927 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -348.423305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.423305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.897324 (E_RNA) where: Base-Base interactions energy: -221.188 where: short stacking energy: -94.981 Base-Backbone interact. energy: -0.081 local terms energy: -127.628263 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.474 (S_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: 341 Temperature: 1.050000 Total energy: -338.704576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.704576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.750516 (E_RNA) where: Base-Base interactions energy: -223.922 where: short stacking energy: -94.616 Base-Backbone interact. energy: -0.726 local terms energy: -114.102764 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -341.028585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.028585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.133942 (E_RNA) where: Base-Base interactions energy: -218.017 where: short stacking energy: -88.670 Base-Backbone interact. energy: -1.814 local terms energy: -121.303328 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -342.026913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.026913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.118592 (E_RNA) where: Base-Base interactions energy: -218.815 where: short stacking energy: -89.614 Base-Backbone interact. energy: -0.049 local terms energy: -123.254815 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.092 (S_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: 341 Temperature: 1.200000 Total energy: -316.709969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.709969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.558148 (E_RNA) where: Base-Base interactions energy: -200.829 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.462 local terms energy: -116.266694 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -328.121170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.121170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.346914 (E_RNA) where: Base-Base interactions energy: -209.529 where: short stacking energy: -89.053 Base-Backbone interact. energy: -0.153 local terms energy: -118.665361 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -313.585272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.585272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.648241 (E_RNA) where: Base-Base interactions energy: -209.364 where: short stacking energy: -84.320 Base-Backbone interact. energy: -0.516 local terms energy: -103.768060 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -311.586544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.586544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.798153 (E_RNA) where: Base-Base interactions energy: -205.937 where: short stacking energy: -78.606 Base-Backbone interact. energy: -0.484 local terms energy: -105.376656 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.212 (S_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: 342 Temperature: 0.900000 Total energy: -376.647277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.647277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.744317 (E_RNA) where: Base-Base interactions energy: -248.613 where: short stacking energy: -110.581 Base-Backbone interact. energy: -1.560 local terms energy: -126.571599 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.097 (S_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: 342 Temperature: 0.950000 Total energy: -363.793622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.793622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.241110 (E_RNA) where: Base-Base interactions energy: -227.319 where: short stacking energy: -101.624 Base-Backbone interact. energy: -0.129 local terms energy: -136.792797 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -356.856431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.856431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.119025 (E_RNA) where: Base-Base interactions energy: -225.706 where: short stacking energy: -92.562 Base-Backbone interact. energy: -0.507 local terms energy: -130.906251 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -340.597041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.597041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.760234 (E_RNA) where: Base-Base interactions energy: -219.230 where: short stacking energy: -90.037 Base-Backbone interact. energy: 0.178 local terms energy: -121.708354 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -340.171498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.171498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.320834 (E_RNA) where: Base-Base interactions energy: -216.863 where: short stacking energy: -90.566 Base-Backbone interact. energy: -0.768 local terms energy: -122.689361 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -333.187021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.187021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.315326 (E_RNA) where: Base-Base interactions energy: -217.381 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.414 local terms energy: -115.519947 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -325.227767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.227767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.362525 (E_RNA) where: Base-Base interactions energy: -196.293 where: short stacking energy: -82.309 Base-Backbone interact. energy: -0.247 local terms energy: -128.822758 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -321.694530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.694530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.176500 (E_RNA) where: Base-Base interactions energy: -207.707 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.951 local terms energy: -113.518397 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -322.869019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.869019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.998956 (E_RNA) where: Base-Base interactions energy: -201.601 where: short stacking energy: -83.725 Base-Backbone interact. energy: -0.123 local terms energy: -121.275186 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -294.655450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.655450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.055799 (E_RNA) where: Base-Base interactions energy: -196.942 where: short stacking energy: -79.767 Base-Backbone interact. energy: -0.589 local terms energy: -97.525072 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 0.400 (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: 343 Temperature: 0.900000 Total energy: -376.132658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.132658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.149787 (E_RNA) where: Base-Base interactions energy: -238.193 where: short stacking energy: -104.746 Base-Backbone interact. energy: -0.115 local terms energy: -137.842091 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -361.970877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.970877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.970877 (E_RNA) where: Base-Base interactions energy: -228.186 where: short stacking energy: -90.624 Base-Backbone interact. energy: -1.047 local terms energy: -132.737875 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -22.150 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -353.671783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.671783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.971458 (E_RNA) where: Base-Base interactions energy: -221.298 where: short stacking energy: -100.818 Base-Backbone interact. energy: -0.746 local terms energy: -131.926824 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -348.612741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.612741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.842758 (E_RNA) where: Base-Base interactions energy: -227.513 where: short stacking energy: -96.558 Base-Backbone interact. energy: -0.028 local terms energy: -121.302285 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -334.571024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.571024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.606012 (E_RNA) where: Base-Base interactions energy: -222.842 where: short stacking energy: -95.863 Base-Backbone interact. energy: -0.317 local terms energy: -111.447488 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.035 (S_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: 343 Temperature: 1.150000 Total energy: -327.885775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.885775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.965888 (E_RNA) where: Base-Base interactions energy: -197.715 where: short stacking energy: -74.154 Base-Backbone interact. energy: -0.278 local terms energy: -129.973304 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -332.958151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.958151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.336362 (E_RNA) where: Base-Base interactions energy: -223.462 where: short stacking energy: -88.203 Base-Backbone interact. energy: -1.160 local terms energy: -108.714221 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -333.990900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.990900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.181384 (E_RNA) where: Base-Base interactions energy: -218.708 where: short stacking energy: -92.128 Base-Backbone interact. energy: -3.100 local terms energy: -112.373554 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.190 (S_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: -313.884855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.884855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.225866 (E_RNA) where: Base-Base interactions energy: -203.635 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.119 local terms energy: -110.471686 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -303.102476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.102476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.365052 (E_RNA) where: Base-Base interactions energy: -196.617 where: short stacking energy: -83.336 Base-Backbone interact. energy: -0.042 local terms energy: -106.706175 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -371.667334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.667334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.911844 (E_RNA) where: Base-Base interactions energy: -231.328 where: short stacking energy: -108.344 Base-Backbone interact. energy: -1.364 local terms energy: -139.219525 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -359.977636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.977636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.028662 (E_RNA) where: Base-Base interactions energy: -231.471 where: short stacking energy: -98.568 Base-Backbone interact. energy: 0.218 local terms energy: -128.776334 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 0.051 (S_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: 344 Temperature: 1.000000 Total energy: -368.117079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.117079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.322031 (E_RNA) where: Base-Base interactions energy: -231.140 where: short stacking energy: -100.940 Base-Backbone interact. energy: -2.579 local terms energy: -134.602984 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -362.139364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.139364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.339188 (E_RNA) where: Base-Base interactions energy: -231.886 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.426 local terms energy: -130.027618 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.200 (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: 344 Temperature: 1.100000 Total energy: -337.609833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.609833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.855290 (E_RNA) where: Base-Base interactions energy: -214.192 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.110 local terms energy: -123.553186 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -324.469393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.469393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.762216 (E_RNA) where: Base-Base interactions energy: -208.506 where: short stacking energy: -87.774 Base-Backbone interact. energy: -1.471 local terms energy: -114.785213 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -326.769950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.769950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.893830 (E_RNA) where: Base-Base interactions energy: -215.696 where: short stacking energy: -93.450 Base-Backbone interact. energy: 0.340 local terms energy: -111.538181 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -320.559409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.559409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.622628 (E_RNA) where: Base-Base interactions energy: -220.505 where: short stacking energy: -91.421 Base-Backbone interact. energy: -1.500 local terms energy: -98.617683 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -307.320501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.320501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.577631 (E_RNA) where: Base-Base interactions energy: -192.890 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.253 local terms energy: -114.435074 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -311.627436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.627436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.053618 (E_RNA) where: Base-Base interactions energy: -193.736 where: short stacking energy: -73.934 Base-Backbone interact. energy: 0.675 local terms energy: -118.992817 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -367.717297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.717297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.750675 (E_RNA) where: Base-Base interactions energy: -237.615 where: short stacking energy: -99.698 Base-Backbone interact. energy: 0.107 local terms energy: -130.241814 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.033 (S_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: 345 Temperature: 0.950000 Total energy: -353.051030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.051030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.240134 (E_RNA) where: Base-Base interactions energy: -224.855 where: short stacking energy: -97.396 Base-Backbone interact. energy: -0.159 local terms energy: -128.226554 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -351.750366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.750366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.136223 (E_RNA) where: Base-Base interactions energy: -226.571 where: short stacking energy: -101.393 Base-Backbone interact. energy: -1.286 local terms energy: -124.278869 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -348.317250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.317250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.420806 (E_RNA) where: Base-Base interactions energy: -236.158 where: short stacking energy: -99.429 Base-Backbone interact. energy: -0.695 local terms energy: -111.567220 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -336.678638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.678638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.828676 (E_RNA) where: Base-Base interactions energy: -216.858 where: short stacking energy: -83.592 Base-Backbone interact. energy: -0.260 local terms energy: -119.710679 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -337.162128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.162128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.267410 (E_RNA) where: Base-Base interactions energy: -223.111 where: short stacking energy: -100.359 Base-Backbone interact. energy: -1.110 local terms energy: -113.046444 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -328.787907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.787907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.196718 (E_RNA) where: Base-Base interactions energy: -215.995 where: short stacking energy: -96.926 Base-Backbone interact. energy: -0.220 local terms energy: -112.981373 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -319.837514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.837514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.911203 (E_RNA) where: Base-Base interactions energy: -208.733 where: short stacking energy: -86.444 Base-Backbone interact. energy: 0.031 local terms energy: -111.209360 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -309.666145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.666145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.850992 (E_RNA) where: Base-Base interactions energy: -199.610 where: short stacking energy: -86.705 Base-Backbone interact. energy: 0.365 local terms energy: -110.606370 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -297.524629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.524629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.446437 (E_RNA) where: Base-Base interactions energy: -189.841 where: short stacking energy: -74.636 Base-Backbone interact. energy: -0.651 local terms energy: -107.954652 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -366.497229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.497229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.545836 (E_RNA) where: Base-Base interactions energy: -235.863 where: short stacking energy: -98.920 Base-Backbone interact. energy: -0.910 local terms energy: -129.773136 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. 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: -347.532746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.532746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.844384 (E_RNA) where: Base-Base interactions energy: -224.095 where: short stacking energy: -101.725 Base-Backbone interact. energy: -0.261 local terms energy: -123.489290 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -361.138789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.138789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.181430 (E_RNA) where: Base-Base interactions energy: -241.411 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.174 local terms energy: -119.596972 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.043 (S_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: 346 Temperature: 1.050000 Total energy: -356.721364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.721364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.846797 (E_RNA) where: Base-Base interactions energy: -227.300 where: short stacking energy: -99.478 Base-Backbone interact. energy: -0.707 local terms energy: -128.840139 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -347.079444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.079444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.370346 (E_RNA) where: Base-Base interactions energy: -221.669 where: short stacking energy: -94.543 Base-Backbone interact. energy: -1.008 local terms energy: -124.692853 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.291 (S_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: 346 Temperature: 1.150000 Total energy: -336.109802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.109802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.231995 (E_RNA) where: Base-Base interactions energy: -223.621 where: short stacking energy: -96.554 Base-Backbone interact. energy: 0.739 local terms energy: -113.350018 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -328.135733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.135733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.725489 (E_RNA) where: Base-Base interactions energy: -214.666 where: short stacking energy: -86.638 Base-Backbone interact. energy: -1.760 local terms energy: -112.299938 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -312.930238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.930238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.025958 (E_RNA) where: Base-Base interactions energy: -200.721 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.613 local terms energy: -111.692226 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -311.471471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.471471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.606561 (E_RNA) where: Base-Base interactions energy: -203.051 where: short stacking energy: -85.621 Base-Backbone interact. energy: -1.263 local terms energy: -107.293115 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -305.973285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.973285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.996722 (E_RNA) where: Base-Base interactions energy: -198.147 where: short stacking energy: -80.671 Base-Backbone interact. energy: -0.249 local terms energy: -107.601449 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -379.812706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.812706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.909160 (E_RNA) where: Base-Base interactions energy: -237.647 where: short stacking energy: -105.714 Base-Backbone interact. energy: -1.896 local terms energy: -140.366675 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -360.974939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.974939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.363463 (E_RNA) where: Base-Base interactions energy: -226.910 where: short stacking energy: -100.961 Base-Backbone interact. energy: -0.008 local terms energy: -134.445980 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -354.257284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.257284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.339269 (E_RNA) where: Base-Base interactions energy: -223.518 where: short stacking energy: -95.219 Base-Backbone interact. energy: -1.297 local terms energy: -129.523928 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -347.712548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.712548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.776221 (E_RNA) where: Base-Base interactions energy: -223.976 where: short stacking energy: -93.584 Base-Backbone interact. energy: -2.405 local terms energy: -121.394576 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -340.983123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.983123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.424862 (E_RNA) where: Base-Base interactions energy: -215.042 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.555 local terms energy: -125.827627 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -329.207808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.207808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.451970 (E_RNA) where: Base-Base interactions energy: -215.969 where: short stacking energy: -90.582 Base-Backbone interact. energy: 0.139 local terms energy: -113.622623 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.244 (S_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: 347 Temperature: 1.200000 Total energy: -322.133486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.133486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.238492 (E_RNA) where: Base-Base interactions energy: -212.971 where: short stacking energy: -91.568 Base-Backbone interact. energy: -1.090 local terms energy: -108.178263 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -323.462864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.462864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.462864 (E_RNA) where: Base-Base interactions energy: -205.743 where: short stacking energy: -86.021 Base-Backbone interact. energy: 1.164 local terms energy: -118.884067 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -20.757 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: 347 Temperature: 1.300000 Total energy: -297.246447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.246447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.561958 (E_RNA) where: Base-Base interactions energy: -201.523 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.316 local terms energy: -95.723084 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 0.316 (S_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: -300.312499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.312499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.912297 (E_RNA) where: Base-Base interactions energy: -195.344 where: short stacking energy: -82.373 Base-Backbone interact. energy: -0.194 local terms energy: -105.374932 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.600 (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: 348 Temperature: 0.900000 Total energy: -380.693518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.693518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.215569 (E_RNA) where: Base-Base interactions energy: -247.455 where: short stacking energy: -111.529 Base-Backbone interact. energy: -0.110 local terms energy: -133.649897 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -363.070768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.070768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.084293 (E_RNA) where: Base-Base interactions energy: -231.569 where: short stacking energy: -104.083 Base-Backbone interact. energy: -0.670 local terms energy: -130.846004 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -347.015996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.015996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.163607 (E_RNA) where: Base-Base interactions energy: -214.572 where: short stacking energy: -91.019 Base-Backbone interact. energy: -1.614 local terms energy: -130.977133 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.148 (S_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: 348 Temperature: 1.050000 Total energy: -341.403899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.403899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.729025 (E_RNA) where: Base-Base interactions energy: -207.700 where: short stacking energy: -82.693 Base-Backbone interact. energy: -1.301 local terms energy: -132.727939 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -340.941720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.941720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.031698 (E_RNA) where: Base-Base interactions energy: -222.856 where: short stacking energy: -95.206 Base-Backbone interact. energy: -0.011 local terms energy: -118.165289 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -330.949952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.949952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.333117 (E_RNA) where: Base-Base interactions energy: -213.633 where: short stacking energy: -83.731 Base-Backbone interact. energy: -1.024 local terms energy: -116.676150 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -328.803098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.803098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.891376 (E_RNA) where: Base-Base interactions energy: -202.274 where: short stacking energy: -84.660 Base-Backbone interact. energy: 1.544 local terms energy: -129.161387 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -319.764677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.764677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.923498 (E_RNA) where: Base-Base interactions energy: -208.927 where: short stacking energy: -87.780 Base-Backbone interact. energy: 0.092 local terms energy: -111.088871 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -316.947937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.947937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.222418 (E_RNA) where: Base-Base interactions energy: -201.533 where: short stacking energy: -82.988 Base-Backbone interact. energy: -0.380 local terms energy: -115.308692 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -310.223877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.223877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.398387 (E_RNA) where: Base-Base interactions energy: -197.757 where: short stacking energy: -79.496 Base-Backbone interact. energy: -1.786 local terms energy: -110.854716 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -372.565144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.565144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.736163 (E_RNA) where: Base-Base interactions energy: -234.960 where: short stacking energy: -106.180 Base-Backbone interact. energy: -0.604 local terms energy: -137.171791 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -361.422049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.422049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.564329 (E_RNA) where: Base-Base interactions energy: -232.017 where: short stacking energy: -96.121 Base-Backbone interact. energy: -1.680 local terms energy: -127.867269 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -353.175033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.175033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.621344 (E_RNA) where: Base-Base interactions energy: -223.214 where: short stacking energy: -98.503 Base-Backbone interact. energy: -1.185 local terms energy: -129.222527 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -352.719839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.719839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.994931 (E_RNA) where: Base-Base interactions energy: -225.867 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.189 local terms energy: -126.938643 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -340.940261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.940261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.149727 (E_RNA) where: Base-Base interactions energy: -220.611 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.338 local terms energy: -120.200975 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -334.512772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.512772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.085174 (E_RNA) where: Base-Base interactions energy: -213.819 where: short stacking energy: -87.070 Base-Backbone interact. energy: -1.060 local terms energy: -120.206053 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -326.529741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.529741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.691710 (E_RNA) where: Base-Base interactions energy: -204.544 where: short stacking energy: -81.311 Base-Backbone interact. energy: 0.037 local terms energy: -122.184927 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -316.339971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.339971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.586025 (E_RNA) where: Base-Base interactions energy: -205.596 where: short stacking energy: -88.603 Base-Backbone interact. energy: -0.923 local terms energy: -110.067759 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -317.973118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.973118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.270894 (E_RNA) where: Base-Base interactions energy: -200.529 where: short stacking energy: -88.110 Base-Backbone interact. energy: -1.443 local terms energy: -116.298920 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -309.930554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.930554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.299556 (E_RNA) where: Base-Base interactions energy: -203.909 where: short stacking energy: -79.424 Base-Backbone interact. energy: 0.120 local terms energy: -106.510890 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/rna-d357fc7c_01 ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -377.147470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.147470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.167189 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -101.541 Base-Backbone interact. energy: -1.164 local terms energy: -139.260880 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.020 (S_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: 350 Temperature: 0.950000 Total energy: -366.351850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.351850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.382571 (E_RNA) where: Base-Base interactions energy: -236.426 where: short stacking energy: -108.257 Base-Backbone interact. energy: -0.720 local terms energy: -129.236291 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -363.917231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.917231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.256732 (E_RNA) where: Base-Base interactions energy: -223.619 where: short stacking energy: -96.051 Base-Backbone interact. energy: 1.133 local terms energy: -141.770811 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -345.906598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.906598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.027372 (E_RNA) where: Base-Base interactions energy: -233.408 where: short stacking energy: -100.830 Base-Backbone interact. energy: -0.448 local terms energy: -112.172191 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.121 (S_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: 350 Temperature: 1.100000 Total energy: -345.880378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.880378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.137948 (E_RNA) where: Base-Base interactions energy: -226.465 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.143 local terms energy: -119.530043 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -329.748803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.748803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.020888 (E_RNA) where: Base-Base interactions energy: -213.288 where: short stacking energy: -91.507 Base-Backbone interact. energy: -0.106 local terms energy: -116.627376 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -341.645437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.645437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.884744 (E_RNA) where: Base-Base interactions energy: -212.701 where: short stacking energy: -91.962 Base-Backbone interact. energy: -0.414 local terms energy: -128.768948 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -311.107697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.107697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.274038 (E_RNA) where: Base-Base interactions energy: -199.272 where: short stacking energy: -75.517 Base-Backbone interact. energy: 0.444 local terms energy: -112.446105 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -302.486310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.486310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.696501 (E_RNA) where: Base-Base interactions energy: -191.765 where: short stacking energy: -74.910 Base-Backbone interact. energy: -1.133 local terms energy: -109.797680 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -308.704991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.704991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.719613 (E_RNA) where: Base-Base interactions energy: -201.637 where: short stacking energy: -92.401 Base-Backbone interact. energy: -0.372 local terms energy: -107.709752 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -369.418066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.418066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.633661 (E_RNA) where: Base-Base interactions energy: -229.994 where: short stacking energy: -100.734 Base-Backbone interact. energy: -0.481 local terms energy: -139.158634 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -360.865709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.865709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.974201 (E_RNA) where: Base-Base interactions energy: -230.152 where: short stacking energy: -101.685 Base-Backbone interact. energy: -1.685 local terms energy: -129.137143 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.108 (S_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: 351 Temperature: 1.000000 Total energy: -358.664372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.664372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.664372 (E_RNA) where: Base-Base interactions energy: -224.493 where: short stacking energy: -98.260 Base-Backbone interact. energy: -0.633 local terms energy: -133.538081 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -28.672 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -351.322510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.322510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.517640 (E_RNA) where: Base-Base interactions energy: -227.031 where: short stacking energy: -95.767 Base-Backbone interact. energy: -0.686 local terms energy: -123.800936 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.195 (S_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: 351 Temperature: 1.100000 Total energy: -335.921987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.921987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.236309 (E_RNA) where: Base-Base interactions energy: -217.284 where: short stacking energy: -88.909 Base-Backbone interact. energy: -0.819 local terms energy: -118.133034 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.314 (S_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: 351 Temperature: 1.150000 Total energy: -337.629723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.629723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.782030 (E_RNA) where: Base-Base interactions energy: -225.656 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.717 local terms energy: -111.409360 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -323.966080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.966080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.115235 (E_RNA) where: Base-Base interactions energy: -201.458 where: short stacking energy: -84.988 Base-Backbone interact. energy: -0.311 local terms energy: -122.346497 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.149 (S_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: 351 Temperature: 1.250000 Total energy: -322.372399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.372399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.582576 (E_RNA) where: Base-Base interactions energy: -197.333 where: short stacking energy: -80.829 Base-Backbone interact. energy: 0.286 local terms energy: -125.535367 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -314.159967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.159967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.355314 (E_RNA) where: Base-Base interactions energy: -201.817 where: short stacking energy: -77.669 Base-Backbone interact. energy: -0.116 local terms energy: -112.422556 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -299.992529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.992529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.254204 (E_RNA) where: Base-Base interactions energy: -195.274 where: short stacking energy: -79.836 Base-Backbone interact. energy: 0.347 local terms energy: -105.327810 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. 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: -378.607957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.607957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.661542 (E_RNA) where: Base-Base interactions energy: -230.416 where: short stacking energy: -102.405 Base-Backbone interact. energy: -0.521 local terms energy: -147.724044 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -365.192491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.192491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.291099 (E_RNA) where: Base-Base interactions energy: -232.029 where: short stacking energy: -105.221 Base-Backbone interact. energy: -0.605 local terms energy: -132.657120 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -351.852615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.852615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.943749 (E_RNA) where: Base-Base interactions energy: -228.551 where: short stacking energy: -98.260 Base-Backbone interact. energy: 1.992 local terms energy: -125.385044 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -342.029845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.029845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.085166 (E_RNA) where: Base-Base interactions energy: -222.518 where: short stacking energy: -95.064 Base-Backbone interact. energy: 0.319 local terms energy: -119.885577 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.055 (S_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: 352 Temperature: 1.100000 Total energy: -325.654578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.654578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.787349 (E_RNA) where: Base-Base interactions energy: -214.462 where: short stacking energy: -92.215 Base-Backbone interact. energy: -0.095 local terms energy: -111.230111 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -341.917621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.917621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.067836 (E_RNA) where: Base-Base interactions energy: -215.974 where: short stacking energy: -96.436 Base-Backbone interact. energy: -0.181 local terms energy: -125.912854 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -326.552780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.552780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.747879 (E_RNA) where: Base-Base interactions energy: -209.518 where: short stacking energy: -85.601 Base-Backbone interact. energy: -0.210 local terms energy: -117.019369 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.195 (S_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: 352 Temperature: 1.250000 Total energy: -326.332003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.332003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.484919 (E_RNA) where: Base-Base interactions energy: -208.783 where: short stacking energy: -89.507 Base-Backbone interact. energy: -0.198 local terms energy: -117.504621 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -311.379759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.379759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.572095 (E_RNA) where: Base-Base interactions energy: -200.020 where: short stacking energy: -83.520 Base-Backbone interact. energy: -0.140 local terms energy: -111.412465 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -299.504508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.504508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.851598 (E_RNA) where: Base-Base interactions energy: -189.626 where: short stacking energy: -80.766 Base-Backbone interact. energy: 0.327 local terms energy: -110.551753 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -366.109208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.109208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.274450 (E_RNA) where: Base-Base interactions energy: -226.895 where: short stacking energy: -105.132 Base-Backbone interact. energy: -0.116 local terms energy: -139.263181 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -368.434210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.434210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.590407 (E_RNA) where: Base-Base interactions energy: -233.957 where: short stacking energy: -106.563 Base-Backbone interact. energy: -0.725 local terms energy: -133.908227 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -354.400372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.400372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.718796 (E_RNA) where: Base-Base interactions energy: -220.466 where: short stacking energy: -94.855 Base-Backbone interact. energy: -0.659 local terms energy: -133.593579 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.318 (S_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: -348.986620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.986620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.072990 (E_RNA) where: Base-Base interactions energy: -222.327 where: short stacking energy: -91.130 Base-Backbone interact. energy: -1.874 local terms energy: -124.871353 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -342.328321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.328321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.477323 (E_RNA) where: Base-Base interactions energy: -216.113 where: short stacking energy: -91.546 Base-Backbone interact. energy: -0.121 local terms energy: -126.243377 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -325.653846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.653846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.899831 (E_RNA) where: Base-Base interactions energy: -207.584 where: short stacking energy: -87.236 Base-Backbone interact. energy: -0.269 local terms energy: -118.046699 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.246 (S_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: 353 Temperature: 1.200000 Total energy: -325.416917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.416917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.672793 (E_RNA) where: Base-Base interactions energy: -210.962 where: short stacking energy: -88.786 Base-Backbone interact. energy: -0.338 local terms energy: -114.372805 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -311.259055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.259055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.371342 (E_RNA) where: Base-Base interactions energy: -198.310 where: short stacking energy: -82.033 Base-Backbone interact. energy: -0.220 local terms energy: -112.841048 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -304.999077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.999077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.418037 (E_RNA) where: Base-Base interactions energy: -201.747 where: short stacking energy: -83.812 Base-Backbone interact. energy: -0.114 local terms energy: -103.556586 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -312.513319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.513319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.904984 (E_RNA) where: Base-Base interactions energy: -196.696 where: short stacking energy: -86.016 Base-Backbone interact. energy: -1.064 local terms energy: -115.144136 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. 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: -378.462207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.462207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.505138 (E_RNA) where: Base-Base interactions energy: -241.817 where: short stacking energy: -112.906 Base-Backbone interact. energy: -0.177 local terms energy: -136.510287 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -367.126356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.126356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.532129 (E_RNA) where: Base-Base interactions energy: -225.683 where: short stacking energy: -95.096 Base-Backbone interact. energy: -0.634 local terms energy: -141.215526 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -357.206145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.206145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.721959 (E_RNA) where: Base-Base interactions energy: -225.361 where: short stacking energy: -102.848 Base-Backbone interact. energy: -1.724 local terms energy: -130.636469 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.516 (S_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: -350.983756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.983756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.303265 (E_RNA) where: Base-Base interactions energy: -223.883 where: short stacking energy: -94.947 Base-Backbone interact. energy: -1.157 local terms energy: -126.263256 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 0.320 (S_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: 354 Temperature: 1.100000 Total energy: -336.921649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.921649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.008604 (E_RNA) where: Base-Base interactions energy: -214.771 where: short stacking energy: -88.583 Base-Backbone interact. energy: -0.672 local terms energy: -121.565533 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. 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: -329.903138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.903138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.219751 (E_RNA) where: Base-Base interactions energy: -213.585 where: short stacking energy: -100.987 Base-Backbone interact. energy: -0.126 local terms energy: -116.508874 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -331.167907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.167907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.743822 (E_RNA) where: Base-Base interactions energy: -217.277 where: short stacking energy: -86.471 Base-Backbone interact. energy: -0.292 local terms energy: -114.174744 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -325.574193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.574193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.696936 (E_RNA) where: Base-Base interactions energy: -214.619 where: short stacking energy: -93.743 Base-Backbone interact. energy: -0.065 local terms energy: -111.012052 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.123 (S_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: -308.278387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.278387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.455184 (E_RNA) where: Base-Base interactions energy: -196.633 where: short stacking energy: -80.249 Base-Backbone interact. energy: -2.545 local terms energy: -109.277161 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -298.932919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.932919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.018806 (E_RNA) where: Base-Base interactions energy: -194.796 where: short stacking energy: -77.475 Base-Backbone interact. energy: -0.279 local terms energy: -103.944056 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. 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: -366.770160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.770160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.793243 (E_RNA) where: Base-Base interactions energy: -232.159 where: short stacking energy: -100.912 Base-Backbone interact. energy: -1.378 local terms energy: -133.256647 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -358.810115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.810115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.853570 (E_RNA) where: Base-Base interactions energy: -233.535 where: short stacking energy: -99.765 Base-Backbone interact. energy: -0.156 local terms energy: -125.161880 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -348.727318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.727318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.306996 (E_RNA) where: Base-Base interactions energy: -229.536 where: short stacking energy: -101.159 Base-Backbone interact. energy: 0.656 local terms energy: -120.427623 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -346.048379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.048379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.077161 (E_RNA) where: Base-Base interactions energy: -215.741 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.097 local terms energy: -130.239689 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -341.101337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.101337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.378115 (E_RNA) where: Base-Base interactions energy: -220.087 where: short stacking energy: -95.635 Base-Backbone interact. energy: -0.547 local terms energy: -120.744137 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -328.824991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.824991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.527510 (E_RNA) where: Base-Base interactions energy: -213.605 where: short stacking energy: -86.993 Base-Backbone interact. energy: -1.377 local terms energy: -114.545966 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -339.010295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.010295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.207725 (E_RNA) where: Base-Base interactions energy: -219.702 where: short stacking energy: -90.923 Base-Backbone interact. energy: -0.073 local terms energy: -119.432580 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -320.728326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.728326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.332306 (E_RNA) where: Base-Base interactions energy: -215.008 where: short stacking energy: -86.213 Base-Backbone interact. energy: -1.244 local terms energy: -105.080604 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.604 (S_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: -295.805190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.805190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.886204 (E_RNA) where: Base-Base interactions energy: -195.120 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.406 local terms energy: -100.360807 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.081 (S_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: 355 Temperature: 1.350000 Total energy: -309.999854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.999854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.216418 (E_RNA) where: Base-Base interactions energy: -192.141 where: short stacking energy: -74.730 Base-Backbone interact. energy: 0.740 local terms energy: -118.814843 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -371.076259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.076259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.204305 (E_RNA) where: Base-Base interactions energy: -236.304 where: short stacking energy: -104.685 Base-Backbone interact. energy: 1.529 local terms energy: -136.430056 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.128 (S_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: 356 Temperature: 0.950000 Total energy: -368.142661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.142661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.200495 (E_RNA) where: Base-Base interactions energy: -238.200 where: short stacking energy: -104.012 Base-Backbone interact. energy: -0.250 local terms energy: -129.751335 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -352.820372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.820372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.177053 (E_RNA) where: Base-Base interactions energy: -226.727 where: short stacking energy: -98.624 Base-Backbone interact. energy: -1.604 local terms energy: -124.845673 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.357 (S_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: 356 Temperature: 1.050000 Total energy: -351.919033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.919033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.093578 (E_RNA) where: Base-Base interactions energy: -223.970 where: short stacking energy: -107.384 Base-Backbone interact. energy: -0.251 local terms energy: -127.873230 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -331.379362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.379362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.456545 (E_RNA) where: Base-Base interactions energy: -215.638 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.048 local terms energy: -115.770587 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -327.284243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.284243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.615471 (E_RNA) where: Base-Base interactions energy: -213.696 where: short stacking energy: -94.751 Base-Backbone interact. energy: -0.444 local terms energy: -113.475738 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -325.826451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.826451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.058780 (E_RNA) where: Base-Base interactions energy: -209.503 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.665 local terms energy: -115.890741 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -318.785231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.785231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.045071 (E_RNA) where: Base-Base interactions energy: -199.571 where: short stacking energy: -80.415 Base-Backbone interact. energy: 0.470 local terms energy: -119.943483 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.260 (S_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: 356 Temperature: 1.300000 Total energy: -313.090756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.090756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.000452 (E_RNA) where: Base-Base interactions energy: -189.313 where: short stacking energy: -88.244 Base-Backbone interact. energy: -0.125 local terms energy: -124.562883 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -305.666820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.666820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.082165 (E_RNA) where: Base-Base interactions energy: -201.887 where: short stacking energy: -88.623 Base-Backbone interact. energy: 3.333 local terms energy: -107.528854 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -368.988958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.988958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.207506 (E_RNA) where: Base-Base interactions energy: -231.393 where: short stacking energy: -100.554 Base-Backbone interact. energy: -0.293 local terms energy: -137.520865 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -351.350841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.350841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.423402 (E_RNA) where: Base-Base interactions energy: -223.115 where: short stacking energy: -96.559 Base-Backbone interact. energy: -0.489 local terms energy: -127.819565 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -352.577712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.577712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.632104 (E_RNA) where: Base-Base interactions energy: -225.828 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.327 local terms energy: -126.477215 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.054 (S_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: 357 Temperature: 1.050000 Total energy: -353.296560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.296560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.385315 (E_RNA) where: Base-Base interactions energy: -231.562 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.083 local terms energy: -121.740041 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -341.170034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.170034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.467198 (E_RNA) where: Base-Base interactions energy: -212.742 where: short stacking energy: -92.049 Base-Backbone interact. energy: -0.183 local terms energy: -128.542488 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -329.671541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.671541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.275274 (E_RNA) where: Base-Base interactions energy: -208.468 where: short stacking energy: -87.918 Base-Backbone interact. energy: 0.562 local terms energy: -122.369134 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -325.029612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.029612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.202675 (E_RNA) where: Base-Base interactions energy: -206.914 where: short stacking energy: -88.222 Base-Backbone interact. energy: -0.075 local terms energy: -118.213790 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -328.004524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.004524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.419283 (E_RNA) where: Base-Base interactions energy: -209.513 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.342 local terms energy: -118.563818 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -307.482559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.482559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.513334 (E_RNA) where: Base-Base interactions energy: -194.424 where: short stacking energy: -75.921 Base-Backbone interact. energy: 0.226 local terms energy: -113.315969 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -315.214992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.214992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.406690 (E_RNA) where: Base-Base interactions energy: -205.319 where: short stacking energy: -90.711 Base-Backbone interact. energy: -0.642 local terms energy: -109.445298 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -366.333539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.333539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.832747 (E_RNA) where: Base-Base interactions energy: -231.464 where: short stacking energy: -97.235 Base-Backbone interact. energy: -1.430 local terms energy: -133.938967 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.499 (S_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: 358 Temperature: 0.950000 Total energy: -373.497516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.497516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.559748 (E_RNA) where: Base-Base interactions energy: -236.624 where: short stacking energy: -114.126 Base-Backbone interact. energy: -0.264 local terms energy: -136.671381 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -354.070438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.070438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.436573 (E_RNA) where: Base-Base interactions energy: -223.362 where: short stacking energy: -98.197 Base-Backbone interact. energy: -0.476 local terms energy: -130.599121 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -352.735293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.735293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.084331 (E_RNA) where: Base-Base interactions energy: -222.925 where: short stacking energy: -97.427 Base-Backbone interact. energy: -0.274 local terms energy: -129.885141 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -329.225258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.225258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.689197 (E_RNA) where: Base-Base interactions energy: -213.358 where: short stacking energy: -87.463 Base-Backbone interact. energy: -0.855 local terms energy: -115.475753 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -328.855759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.855759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.951293 (E_RNA) where: Base-Base interactions energy: -213.504 where: short stacking energy: -88.513 Base-Backbone interact. energy: 2.552 local terms energy: -117.998801 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -332.964772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.964772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.127699 (E_RNA) where: Base-Base interactions energy: -219.351 where: short stacking energy: -93.107 Base-Backbone interact. energy: -0.112 local terms energy: -113.664713 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.163 (S_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: 358 Temperature: 1.250000 Total energy: -321.167800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.167800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.253961 (E_RNA) where: Base-Base interactions energy: -216.042 where: short stacking energy: -83.157 Base-Backbone interact. energy: -0.318 local terms energy: -104.893905 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -316.007603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.007603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.063257 (E_RNA) where: Base-Base interactions energy: -202.692 where: short stacking energy: -83.413 Base-Backbone interact. energy: -0.214 local terms energy: -113.156972 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -310.042317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.042317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.209869 (E_RNA) where: Base-Base interactions energy: -206.684 where: short stacking energy: -76.902 Base-Backbone interact. energy: 1.193 local terms energy: -104.718475 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -372.420047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.420047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.070720 (E_RNA) where: Base-Base interactions energy: -239.927 where: short stacking energy: -104.559 Base-Backbone interact. energy: -0.306 local terms energy: -132.837146 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.651 (S_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: 359 Temperature: 0.950000 Total energy: -363.648777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.648777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.688467 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -96.762 Base-Backbone interact. energy: 0.637 local terms energy: -131.864025 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.040 (S_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: 359 Temperature: 1.000000 Total energy: -353.846569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.846569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.023063 (E_RNA) where: Base-Base interactions energy: -221.975 where: short stacking energy: -92.014 Base-Backbone interact. energy: -1.410 local terms energy: -130.638713 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -352.813282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.813282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.832976 (E_RNA) where: Base-Base interactions energy: -220.623 where: short stacking energy: -97.662 Base-Backbone interact. energy: 0.420 local terms energy: -132.629077 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -337.775733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.775733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.144518 (E_RNA) where: Base-Base interactions energy: -212.831 where: short stacking energy: -87.595 Base-Backbone interact. energy: -0.119 local terms energy: -125.193881 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -336.246582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.246582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.012207 (E_RNA) where: Base-Base interactions energy: -206.917 where: short stacking energy: -82.949 Base-Backbone interact. energy: 0.544 local terms energy: -130.638309 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -324.743206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.743206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.803615 (E_RNA) where: Base-Base interactions energy: -213.670 where: short stacking energy: -88.337 Base-Backbone interact. energy: 0.735 local terms energy: -111.868420 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -316.613033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.613033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.555491 (E_RNA) where: Base-Base interactions energy: -210.069 where: short stacking energy: -77.712 Base-Backbone interact. energy: -1.834 local terms energy: -105.652471 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -305.663716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.663716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.727763 (E_RNA) where: Base-Base interactions energy: -201.767 where: short stacking energy: -81.762 Base-Backbone interact. energy: 0.788 local terms energy: -104.748330 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -297.559516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.559516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.908317 (E_RNA) where: Base-Base interactions energy: -199.894 where: short stacking energy: -82.307 Base-Backbone interact. energy: -1.471 local terms energy: -96.542660 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -374.796266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.796266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.979128 (E_RNA) where: Base-Base interactions energy: -233.370 where: short stacking energy: -104.436 Base-Backbone interact. energy: -1.369 local terms energy: -140.240572 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -370.006794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.006794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.045952 (E_RNA) where: Base-Base interactions energy: -229.594 where: short stacking energy: -104.668 Base-Backbone interact. energy: -2.509 local terms energy: -137.943382 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -369.251931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.251931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.264335 (E_RNA) where: Base-Base interactions energy: -241.844 where: short stacking energy: -113.224 Base-Backbone interact. energy: -0.049 local terms energy: -127.371219 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.012 (S_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: 360 Temperature: 1.050000 Total energy: -338.464244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.464244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.567313 (E_RNA) where: Base-Base interactions energy: -209.905 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.079 local terms energy: -128.583077 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.103 (S_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: 360 Temperature: 1.100000 Total energy: -349.929914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.929914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.131090 (E_RNA) where: Base-Base interactions energy: -224.440 where: short stacking energy: -101.346 Base-Backbone interact. energy: -2.123 local terms energy: -123.567438 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.201 (S_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: 360 Temperature: 1.150000 Total energy: -341.578079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.578079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.684403 (E_RNA) where: Base-Base interactions energy: -220.258 where: short stacking energy: -93.889 Base-Backbone interact. energy: -0.132 local terms energy: -121.294434 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -320.556193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.556193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.657717 (E_RNA) where: Base-Base interactions energy: -210.931 where: short stacking energy: -92.831 Base-Backbone interact. energy: -0.398 local terms energy: -109.329343 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.102 (S_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: 360 Temperature: 1.250000 Total energy: -316.071151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.071151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.174377 (E_RNA) where: Base-Base interactions energy: -207.269 where: short stacking energy: -79.187 Base-Backbone interact. energy: -0.886 local terms energy: -108.019702 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.103 (S_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: 360 Temperature: 1.300000 Total energy: -310.043624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.043624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.278123 (E_RNA) where: Base-Base interactions energy: -195.697 where: short stacking energy: -83.758 Base-Backbone interact. energy: -1.040 local terms energy: -115.541298 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -312.982175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.982175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.396033 (E_RNA) where: Base-Base interactions energy: -205.969 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.195 local terms energy: -107.232246 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -375.396789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.396789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.441293 (E_RNA) where: Base-Base interactions energy: -241.863 where: short stacking energy: -107.766 Base-Backbone interact. energy: -0.612 local terms energy: -132.966144 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -363.935228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.935228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.958174 (E_RNA) where: Base-Base interactions energy: -228.055 where: short stacking energy: -96.868 Base-Backbone interact. energy: -0.342 local terms energy: -135.561603 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -347.213529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.213529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.358951 (E_RNA) where: Base-Base interactions energy: -224.402 where: short stacking energy: -93.105 Base-Backbone interact. energy: 0.148 local terms energy: -123.104880 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -343.147375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.147375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.217490 (E_RNA) where: Base-Base interactions energy: -213.194 where: short stacking energy: -90.351 Base-Backbone interact. energy: -0.486 local terms energy: -129.537023 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -335.985754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.985754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.013219 (E_RNA) where: Base-Base interactions energy: -217.680 where: short stacking energy: -92.061 Base-Backbone interact. energy: -1.462 local terms energy: -116.871253 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -334.545097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.545097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.775521 (E_RNA) where: Base-Base interactions energy: -210.658 where: short stacking energy: -88.155 Base-Backbone interact. energy: -0.025 local terms energy: -124.092690 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -329.843257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.843257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.016426 (E_RNA) where: Base-Base interactions energy: -200.742 where: short stacking energy: -82.235 Base-Backbone interact. energy: 0.767 local terms energy: -130.041043 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.173 (S_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: 361 Temperature: 1.250000 Total energy: -331.627847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.627847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.315608 (E_RNA) where: Base-Base interactions energy: -216.960 where: short stacking energy: -91.512 Base-Backbone interact. energy: -0.259 local terms energy: -115.095694 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -310.610607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.610607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.635423 (E_RNA) where: Base-Base interactions energy: -204.227 where: short stacking energy: -81.372 Base-Backbone interact. energy: -0.227 local terms energy: -106.182051 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.025 (S_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: 361 Temperature: 1.350000 Total energy: -295.172340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.172340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.386935 (E_RNA) where: Base-Base interactions energy: -204.295 where: short stacking energy: -77.546 Base-Backbone interact. energy: -0.996 local terms energy: -90.096140 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -2.152 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -371.493210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.493210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.561177 (E_RNA) where: Base-Base interactions energy: -236.330 where: short stacking energy: -103.600 Base-Backbone interact. energy: -0.700 local terms energy: -134.530928 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -364.146603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.146603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.234394 (E_RNA) where: Base-Base interactions energy: -236.704 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.196 local terms energy: -127.334507 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -344.382411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.382411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.587107 (E_RNA) where: Base-Base interactions energy: -223.161 where: short stacking energy: -101.379 Base-Backbone interact. energy: -1.293 local terms energy: -120.133997 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.205 (S_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: 362 Temperature: 1.050000 Total energy: -355.234804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.234804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.385671 (E_RNA) where: Base-Base interactions energy: -226.155 where: short stacking energy: -99.257 Base-Backbone interact. energy: -0.739 local terms energy: -128.491272 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 0.151 (S_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: 362 Temperature: 1.100000 Total energy: -345.325491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.325491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.360001 (E_RNA) where: Base-Base interactions energy: -217.647 where: short stacking energy: -91.356 Base-Backbone interact. energy: -0.114 local terms energy: -127.599244 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -331.686525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.686525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.007225 (E_RNA) where: Base-Base interactions energy: -213.960 where: short stacking energy: -88.770 Base-Backbone interact. energy: -1.309 local terms energy: -116.737586 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -324.874279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.874279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.973138 (E_RNA) where: Base-Base interactions energy: -215.023 where: short stacking energy: -90.832 Base-Backbone interact. energy: -0.538 local terms energy: -109.412473 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.099 (S_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: 362 Temperature: 1.250000 Total energy: -323.883342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.883342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.105583 (E_RNA) where: Base-Base interactions energy: -213.317 where: short stacking energy: -87.838 Base-Backbone interact. energy: 1.155 local terms energy: -111.943451 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -305.308698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.308698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.764670 (E_RNA) where: Base-Base interactions energy: -193.582 where: short stacking energy: -83.420 Base-Backbone interact. energy: -0.225 local terms energy: -111.958058 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -301.763711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.763711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.918502 (E_RNA) where: Base-Base interactions energy: -202.380 where: short stacking energy: -80.507 Base-Backbone interact. energy: 0.029 local terms energy: -99.568358 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.155 (S_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: 363 Temperature: 0.900000 Total energy: -378.014179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.014179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.024983 (E_RNA) where: Base-Base interactions energy: -239.465 where: short stacking energy: -103.019 Base-Backbone interact. energy: -2.258 local terms energy: -136.301447 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -371.342333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.342333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.420283 (E_RNA) where: Base-Base interactions energy: -229.766 where: short stacking energy: -100.877 Base-Backbone interact. energy: -1.695 local terms energy: -139.959775 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -357.748272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.748272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.798403 (E_RNA) where: Base-Base interactions energy: -225.107 where: short stacking energy: -94.180 Base-Backbone interact. energy: -0.205 local terms energy: -132.486184 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -351.835127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.835127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.954084 (E_RNA) where: Base-Base interactions energy: -222.051 where: short stacking energy: -95.548 Base-Backbone interact. energy: -0.262 local terms energy: -129.641398 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -334.604274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.604274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.711538 (E_RNA) where: Base-Base interactions energy: -212.766 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.167 local terms energy: -121.778421 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -334.070172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.070172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.270395 (E_RNA) where: Base-Base interactions energy: -216.683 where: short stacking energy: -90.624 Base-Backbone interact. energy: 0.708 local terms energy: -118.295224 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.200 (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: 363 Temperature: 1.200000 Total energy: -335.095077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.095077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.132497 (E_RNA) where: Base-Base interactions energy: -216.394 where: short stacking energy: -90.292 Base-Backbone interact. energy: -0.762 local terms energy: -117.976299 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.037 (S_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: 363 Temperature: 1.250000 Total energy: -320.575104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.575104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.639695 (E_RNA) where: Base-Base interactions energy: -211.974 where: short stacking energy: -88.105 Base-Backbone interact. energy: -1.671 local terms energy: -106.995012 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.065 (S_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: 363 Temperature: 1.300000 Total energy: -310.597068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.597068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.767687 (E_RNA) where: Base-Base interactions energy: -210.051 where: short stacking energy: -77.827 Base-Backbone interact. energy: -0.655 local terms energy: -100.061998 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -305.336783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.336783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.495047 (E_RNA) where: Base-Base interactions energy: -198.223 where: short stacking energy: -80.578 Base-Backbone interact. energy: -0.628 local terms energy: -106.644006 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -376.611470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.611470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.834352 (E_RNA) where: Base-Base interactions energy: -238.688 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.822 local terms energy: -137.324126 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.223 (S_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: 364 Temperature: 0.950000 Total energy: -374.305609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.305609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.639688 (E_RNA) where: Base-Base interactions energy: -244.526 where: short stacking energy: -110.050 Base-Backbone interact. energy: -0.252 local terms energy: -129.861215 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.334 (S_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: -354.945324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.945324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.327338 (E_RNA) where: Base-Base interactions energy: -221.206 where: short stacking energy: -98.986 Base-Backbone interact. energy: -0.145 local terms energy: -133.976037 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -353.044530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.044530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.419486 (E_RNA) where: Base-Base interactions energy: -226.137 where: short stacking energy: -108.664 Base-Backbone interact. energy: -0.150 local terms energy: -127.132878 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -335.804323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.804323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.411642 (E_RNA) where: Base-Base interactions energy: -213.271 where: short stacking energy: -102.406 Base-Backbone interact. energy: -0.210 local terms energy: -122.930766 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.607 (S_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: 364 Temperature: 1.150000 Total energy: -338.928769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.928769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.960595 (E_RNA) where: Base-Base interactions energy: -225.207 where: short stacking energy: -91.464 Base-Backbone interact. energy: -1.562 local terms energy: -112.191337 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -317.078473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.078473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.110967 (E_RNA) where: Base-Base interactions energy: -213.681 where: short stacking energy: -88.627 Base-Backbone interact. energy: -1.420 local terms energy: -102.010455 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -319.615577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.615577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.662140 (E_RNA) where: Base-Base interactions energy: -200.967 where: short stacking energy: -83.904 Base-Backbone interact. energy: -0.564 local terms energy: -118.130496 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.047 (S_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: 364 Temperature: 1.300000 Total energy: -316.693891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.693891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.142257 (E_RNA) where: Base-Base interactions energy: -196.130 where: short stacking energy: -77.229 Base-Backbone interact. energy: -0.270 local terms energy: -120.742630 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -305.197696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.197696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.262226 (E_RNA) where: Base-Base interactions energy: -203.531 where: short stacking energy: -79.603 Base-Backbone interact. energy: 1.260 local terms energy: -102.991608 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -364.608992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.608992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.641134 (E_RNA) where: Base-Base interactions energy: -230.421 where: short stacking energy: -98.374 Base-Backbone interact. energy: -0.756 local terms energy: -133.464116 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.032 (S_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: -358.839111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.839111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.944498 (E_RNA) where: Base-Base interactions energy: -231.522 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.006 local terms energy: -127.416270 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -348.345514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.345514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.773632 (E_RNA) where: Base-Base interactions energy: -215.356 where: short stacking energy: -95.641 Base-Backbone interact. energy: -1.026 local terms energy: -132.391313 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -348.998552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.998552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.022046 (E_RNA) where: Base-Base interactions energy: -227.667 where: short stacking energy: -96.220 Base-Backbone interact. energy: -0.681 local terms energy: -120.673280 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -349.036725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.036725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.278846 (E_RNA) where: Base-Base interactions energy: -222.314 where: short stacking energy: -93.460 Base-Backbone interact. energy: -0.504 local terms energy: -126.461495 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -332.574367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.574367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.404510 (E_RNA) where: Base-Base interactions energy: -211.842 where: short stacking energy: -91.122 Base-Backbone interact. energy: -0.802 local terms energy: -120.760305 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -319.464877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.464877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.493668 (E_RNA) where: Base-Base interactions energy: -199.741 where: short stacking energy: -75.615 Base-Backbone interact. energy: -0.257 local terms energy: -119.495667 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.029 (S_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: 365 Temperature: 1.250000 Total energy: -319.859961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.859961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.122050 (E_RNA) where: Base-Base interactions energy: -209.798 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.120 local terms energy: -110.203697 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.262 (S_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: 365 Temperature: 1.300000 Total energy: -325.232467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.232467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.621958 (E_RNA) where: Base-Base interactions energy: -205.165 where: short stacking energy: -85.168 Base-Backbone interact. energy: -1.089 local terms energy: -119.368591 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -308.936555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.936555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.215645 (E_RNA) where: Base-Base interactions energy: -193.788 where: short stacking energy: -78.074 Base-Backbone interact. energy: 0.776 local terms energy: -116.204206 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -364.171614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.171614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.247698 (E_RNA) where: Base-Base interactions energy: -223.231 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.044 local terms energy: -140.972223 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -355.319332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.319332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.632592 (E_RNA) where: Base-Base interactions energy: -224.673 where: short stacking energy: -97.592 Base-Backbone interact. energy: -0.190 local terms energy: -130.769409 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -355.079441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.079441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.098135 (E_RNA) where: Base-Base interactions energy: -218.270 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.150 local terms energy: -136.677881 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -354.296042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.296042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.328150 (E_RNA) where: Base-Base interactions energy: -217.717 where: short stacking energy: -97.664 Base-Backbone interact. energy: -0.881 local terms energy: -135.729884 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -333.977724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.977724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.158053 (E_RNA) where: Base-Base interactions energy: -219.566 where: short stacking energy: -97.150 Base-Backbone interact. energy: -0.144 local terms energy: -114.447866 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -335.970287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.970287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.045414 (E_RNA) where: Base-Base interactions energy: -216.701 where: short stacking energy: -89.888 Base-Backbone interact. energy: 4.063 local terms energy: -123.407170 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -322.328099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.328099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.750679 (E_RNA) where: Base-Base interactions energy: -199.920 where: short stacking energy: -77.218 Base-Backbone interact. energy: -0.526 local terms energy: -122.304186 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -317.735350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.735350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.863735 (E_RNA) where: Base-Base interactions energy: -202.692 where: short stacking energy: -76.739 Base-Backbone interact. energy: -0.297 local terms energy: -114.874228 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -308.159962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.159962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.690736 (E_RNA) where: Base-Base interactions energy: -196.852 where: short stacking energy: -76.231 Base-Backbone interact. energy: -1.453 local terms energy: -110.385211 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -311.422922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.422922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.729060 (E_RNA) where: Base-Base interactions energy: -198.481 where: short stacking energy: -85.434 Base-Backbone interact. energy: -0.094 local terms energy: -113.154390 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -372.532932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.532932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.666325 (E_RNA) where: Base-Base interactions energy: -238.109 where: short stacking energy: -107.739 Base-Backbone interact. energy: -0.392 local terms energy: -134.165525 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -357.685452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.685452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.805723 (E_RNA) where: Base-Base interactions energy: -233.814 where: short stacking energy: -108.068 Base-Backbone interact. energy: -0.228 local terms energy: -123.763653 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.120 (S_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: -352.710092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.710092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.876984 (E_RNA) where: Base-Base interactions energy: -223.833 where: short stacking energy: -91.926 Base-Backbone interact. energy: -0.455 local terms energy: -128.588850 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -346.693850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.693850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.471303 (E_RNA) where: Base-Base interactions energy: -225.637 where: short stacking energy: -98.568 Base-Backbone interact. energy: -1.208 local terms energy: -120.626892 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -329.757163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.757163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.936142 (E_RNA) where: Base-Base interactions energy: -217.550 where: short stacking energy: -94.066 Base-Backbone interact. energy: -0.563 local terms energy: -111.823417 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -334.741805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.741805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.121744 (E_RNA) where: Base-Base interactions energy: -205.083 where: short stacking energy: -89.094 Base-Backbone interact. energy: -0.806 local terms energy: -129.232051 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -331.832543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.832543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.975515 (E_RNA) where: Base-Base interactions energy: -215.695 where: short stacking energy: -94.716 Base-Backbone interact. energy: -0.485 local terms energy: -115.794950 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -316.698383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.698383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.077314 (E_RNA) where: Base-Base interactions energy: -206.847 where: short stacking energy: -88.797 Base-Backbone interact. energy: -0.365 local terms energy: -109.865731 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -309.130282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.130282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.306997 (E_RNA) where: Base-Base interactions energy: -205.164 where: short stacking energy: -86.023 Base-Backbone interact. energy: -1.169 local terms energy: -102.974493 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -309.186527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.186527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.384347 (E_RNA) where: Base-Base interactions energy: -202.513 where: short stacking energy: -82.104 Base-Backbone interact. energy: 1.474 local terms energy: -108.345178 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -371.884726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.884726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.029154 (E_RNA) where: Base-Base interactions energy: -237.996 where: short stacking energy: -105.368 Base-Backbone interact. energy: -0.759 local terms energy: -133.273869 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -353.596176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.596176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.617734 (E_RNA) where: Base-Base interactions energy: -228.029 where: short stacking energy: -98.802 Base-Backbone interact. energy: -0.993 local terms energy: -124.596109 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.022 (S_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: 368 Temperature: 1.000000 Total energy: -370.233001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.233001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.325122 (E_RNA) where: Base-Base interactions energy: -225.835 where: short stacking energy: -96.118 Base-Backbone interact. energy: 0.175 local terms energy: -144.664955 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -356.363807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.363807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.798600 (E_RNA) where: Base-Base interactions energy: -224.485 where: short stacking energy: -99.082 Base-Backbone interact. energy: -0.196 local terms energy: -132.117227 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -343.929742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.929742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.000583 (E_RNA) where: Base-Base interactions energy: -221.812 where: short stacking energy: -96.293 Base-Backbone interact. energy: 2.127 local terms energy: -124.315489 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -321.717567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.717567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.435560 (E_RNA) where: Base-Base interactions energy: -208.423 where: short stacking energy: -93.695 Base-Backbone interact. energy: -0.313 local terms energy: -113.699571 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -322.269271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.269271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.660663 (E_RNA) where: Base-Base interactions energy: -209.773 where: short stacking energy: -85.686 Base-Backbone interact. energy: -0.447 local terms energy: -112.440595 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.391 (S_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: 368 Temperature: 1.250000 Total energy: -318.867585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.867585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.148814 (E_RNA) where: Base-Base interactions energy: -212.828 where: short stacking energy: -88.341 Base-Backbone interact. energy: 1.274 local terms energy: -107.594368 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -302.368865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.368865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.663718 (E_RNA) where: Base-Base interactions energy: -184.403 where: short stacking energy: -72.792 Base-Backbone interact. energy: -1.514 local terms energy: -116.746753 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -306.480943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.480943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.760052 (E_RNA) where: Base-Base interactions energy: -201.166 where: short stacking energy: -77.011 Base-Backbone interact. energy: 0.692 local terms energy: -106.286212 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -369.686547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.686547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.809457 (E_RNA) where: Base-Base interactions energy: -238.469 where: short stacking energy: -111.113 Base-Backbone interact. energy: 1.263 local terms energy: -132.603023 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -362.432998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.432998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.647675 (E_RNA) where: Base-Base interactions energy: -240.850 where: short stacking energy: -102.237 Base-Backbone interact. energy: -0.632 local terms energy: -121.165735 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -352.140128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.140128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.330865 (E_RNA) where: Base-Base interactions energy: -228.482 where: short stacking energy: -102.567 Base-Backbone interact. energy: -0.910 local terms energy: -122.938844 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.191 (S_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: 369 Temperature: 1.050000 Total energy: -345.515800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.515800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.654600 (E_RNA) where: Base-Base interactions energy: -228.424 where: short stacking energy: -101.933 Base-Backbone interact. energy: -0.921 local terms energy: -116.309343 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -344.293690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.293690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.509311 (E_RNA) where: Base-Base interactions energy: -217.430 where: short stacking energy: -87.612 Base-Backbone interact. energy: -0.279 local terms energy: -126.799991 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -336.064764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.064764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.227335 (E_RNA) where: Base-Base interactions energy: -214.012 where: short stacking energy: -87.389 Base-Backbone interact. energy: -0.477 local terms energy: -121.738310 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -327.415470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.415470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.503609 (E_RNA) where: Base-Base interactions energy: -209.265 where: short stacking energy: -87.124 Base-Backbone interact. energy: 1.298 local terms energy: -119.536551 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -312.636113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.636113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.978806 (E_RNA) where: Base-Base interactions energy: -213.174 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.636 local terms energy: -99.168380 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -317.582272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.582272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.765987 (E_RNA) where: Base-Base interactions energy: -202.128 where: short stacking energy: -83.561 Base-Backbone interact. energy: -0.100 local terms energy: -115.537775 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -315.423629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.423629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.737618 (E_RNA) where: Base-Base interactions energy: -197.251 where: short stacking energy: -74.849 Base-Backbone interact. energy: -0.098 local terms energy: -118.389155 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.314 (S_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: 370 Temperature: 0.900000 Total energy: -370.126738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.126738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.296454 (E_RNA) where: Base-Base interactions energy: -236.536 where: short stacking energy: -107.314 Base-Backbone interact. energy: -0.573 local terms energy: -133.187345 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -364.981250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.981250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.008975 (E_RNA) where: Base-Base interactions energy: -230.075 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.043 local terms energy: -134.890664 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -351.542433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.542433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.903160 (E_RNA) where: Base-Base interactions energy: -224.097 where: short stacking energy: -92.935 Base-Backbone interact. energy: -0.386 local terms energy: -127.419590 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.361 (S_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: 370 Temperature: 1.050000 Total energy: -346.959278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.959278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.227696 (E_RNA) where: Base-Base interactions energy: -225.926 where: short stacking energy: -98.764 Base-Backbone interact. energy: -1.313 local terms energy: -119.989231 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. 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: -342.586009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.586009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.803743 (E_RNA) where: Base-Base interactions energy: -217.642 where: short stacking energy: -89.907 Base-Backbone interact. energy: 0.369 local terms energy: -125.531061 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -321.722933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.722933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.940983 (E_RNA) where: Base-Base interactions energy: -209.666 where: short stacking energy: -84.733 Base-Backbone interact. energy: -1.110 local terms energy: -111.164867 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.218 (S_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: 370 Temperature: 1.200000 Total energy: -330.797561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.797561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.142718 (E_RNA) where: Base-Base interactions energy: -215.391 where: short stacking energy: -93.728 Base-Backbone interact. energy: -0.965 local terms energy: -114.786583 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -325.079862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.079862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.247909 (E_RNA) where: Base-Base interactions energy: -212.118 where: short stacking energy: -90.645 Base-Backbone interact. energy: 0.251 local terms energy: -113.381059 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -313.005517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.005517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.273987 (E_RNA) where: Base-Base interactions energy: -204.071 where: short stacking energy: -83.839 Base-Backbone interact. energy: -0.807 local terms energy: -108.396496 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.268 (S_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: 370 Temperature: 1.350000 Total energy: -303.696217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.696217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.046193 (E_RNA) where: Base-Base interactions energy: -197.342 where: short stacking energy: -76.260 Base-Backbone interact. energy: 1.850 local terms energy: -108.553676 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -368.147739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.147739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.397621 (E_RNA) where: Base-Base interactions energy: -237.636 where: short stacking energy: -100.280 Base-Backbone interact. energy: -2.002 local terms energy: -128.759303 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -359.876193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.876193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.228332 (E_RNA) where: Base-Base interactions energy: -226.121 where: short stacking energy: -102.150 Base-Backbone interact. energy: -0.604 local terms energy: -133.503001 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -362.946823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.946823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.278079 (E_RNA) where: Base-Base interactions energy: -228.356 where: short stacking energy: -109.138 Base-Backbone interact. energy: -1.122 local terms energy: -133.800181 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -348.026369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.026369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.155155 (E_RNA) where: Base-Base interactions energy: -231.454 where: short stacking energy: -102.678 Base-Backbone interact. energy: -0.307 local terms energy: -116.394212 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -328.424543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.424543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.585565 (E_RNA) where: Base-Base interactions energy: -213.760 where: short stacking energy: -85.972 Base-Backbone interact. energy: -0.942 local terms energy: -113.883421 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -349.081974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.081974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.129588 (E_RNA) where: Base-Base interactions energy: -226.525 where: short stacking energy: -102.579 Base-Backbone interact. energy: -0.197 local terms energy: -122.407052 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -312.627019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.627019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.805748 (E_RNA) where: Base-Base interactions energy: -206.412 where: short stacking energy: -80.077 Base-Backbone interact. energy: -0.519 local terms energy: -105.874646 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.179 (S_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: 371 Temperature: 1.250000 Total energy: -302.651284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.651284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.927435 (E_RNA) where: Base-Base interactions energy: -206.680 where: short stacking energy: -87.899 Base-Backbone interact. energy: 0.315 local terms energy: -96.562323 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -313.811103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.811103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.474625 (E_RNA) where: Base-Base interactions energy: -199.249 where: short stacking energy: -79.239 Base-Backbone interact. energy: 1.626 local terms energy: -116.850934 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -316.195847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.195847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.339974 (E_RNA) where: Base-Base interactions energy: -206.107 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.070 local terms energy: -110.163841 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -385.009300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.009300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.059136 (E_RNA) where: Base-Base interactions energy: -243.134 where: short stacking energy: -113.482 Base-Backbone interact. energy: 0.159 local terms energy: -142.084719 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -364.289159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.289159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.375342 (E_RNA) where: Base-Base interactions energy: -231.069 where: short stacking energy: -99.566 Base-Backbone interact. energy: -0.398 local terms energy: -132.908405 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -356.562770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.562770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.798866 (E_RNA) where: Base-Base interactions energy: -221.192 where: short stacking energy: -99.911 Base-Backbone interact. energy: -0.965 local terms energy: -134.641872 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -354.929056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.929056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.047676 (E_RNA) where: Base-Base interactions energy: -225.579 where: short stacking energy: -103.504 Base-Backbone interact. energy: -0.087 local terms energy: -129.381534 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -343.459962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.459962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.996129 (E_RNA) where: Base-Base interactions energy: -220.366 where: short stacking energy: -93.891 Base-Backbone interact. energy: -0.183 local terms energy: -123.447269 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -341.835079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.835079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.908788 (E_RNA) where: Base-Base interactions energy: -219.533 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.146 local terms energy: -122.230060 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -319.979846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.979846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.024373 (E_RNA) where: Base-Base interactions energy: -211.519 where: short stacking energy: -83.204 Base-Backbone interact. energy: -0.786 local terms energy: -107.719314 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -320.173592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.173592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.448267 (E_RNA) where: Base-Base interactions energy: -208.782 where: short stacking energy: -79.739 Base-Backbone interact. energy: -0.003 local terms energy: -111.663536 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -316.219449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.219449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.415516 (E_RNA) where: Base-Base interactions energy: -200.798 where: short stacking energy: -88.296 Base-Backbone interact. energy: -0.221 local terms energy: -115.396276 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -306.297695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.297695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.483126 (E_RNA) where: Base-Base interactions energy: -193.580 where: short stacking energy: -78.030 Base-Backbone interact. energy: -0.820 local terms energy: -112.083386 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -369.080157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.080157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.093622 (E_RNA) where: Base-Base interactions energy: -241.415 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.904 local terms energy: -126.775002 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -367.609752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.609752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.654022 (E_RNA) where: Base-Base interactions energy: -241.843 where: short stacking energy: -106.741 Base-Backbone interact. energy: -0.856 local terms energy: -124.955510 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.044 (S_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: 373 Temperature: 1.000000 Total energy: -355.381376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.381376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.406342 (E_RNA) where: Base-Base interactions energy: -229.000 where: short stacking energy: -94.771 Base-Backbone interact. energy: -0.050 local terms energy: -126.356528 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -357.551270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.551270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.697786 (E_RNA) where: Base-Base interactions energy: -226.388 where: short stacking energy: -96.120 Base-Backbone interact. energy: -0.015 local terms energy: -131.294972 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. 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: -344.856995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.856995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.663653 (E_RNA) where: Base-Base interactions energy: -217.662 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.733 local terms energy: -127.268682 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.807 (S_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: 373 Temperature: 1.150000 Total energy: -334.552628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.552628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.655581 (E_RNA) where: Base-Base interactions energy: -220.187 where: short stacking energy: -89.650 Base-Backbone interact. energy: -0.156 local terms energy: -114.312297 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -325.695794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.695794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.736286 (E_RNA) where: Base-Base interactions energy: -206.865 where: short stacking energy: -85.150 Base-Backbone interact. energy: -1.176 local terms energy: -117.695157 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -318.317326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.317326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.409750 (E_RNA) where: Base-Base interactions energy: -207.901 where: short stacking energy: -79.532 Base-Backbone interact. energy: -0.929 local terms energy: -109.579689 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -313.904839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.904839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.423114 (E_RNA) where: Base-Base interactions energy: -208.416 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.232 local terms energy: -105.774801 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -323.378737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.378737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.526688 (E_RNA) where: Base-Base interactions energy: -211.512 where: short stacking energy: -88.334 Base-Backbone interact. energy: 0.196 local terms energy: -112.210233 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.148 (S_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: 374 Temperature: 0.900000 Total energy: -373.958560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.958560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.005123 (E_RNA) where: Base-Base interactions energy: -239.319 where: short stacking energy: -95.976 Base-Backbone interact. energy: -1.214 local terms energy: -133.471743 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -363.668337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.668337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.874039 (E_RNA) where: Base-Base interactions energy: -225.813 where: short stacking energy: -101.824 Base-Backbone interact. energy: -0.143 local terms energy: -137.918103 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.206 (S_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: 374 Temperature: 1.000000 Total energy: -357.976516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.976516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.033698 (E_RNA) where: Base-Base interactions energy: -231.697 where: short stacking energy: -94.448 Base-Backbone interact. energy: -0.593 local terms energy: -125.744084 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.057 (S_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: 374 Temperature: 1.050000 Total energy: -342.665634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.665634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.028007 (E_RNA) where: Base-Base interactions energy: -214.694 where: short stacking energy: -92.516 Base-Backbone interact. energy: -0.307 local terms energy: -128.026136 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -344.712506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.712506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.163989 (E_RNA) where: Base-Base interactions energy: -219.716 where: short stacking energy: -97.779 Base-Backbone interact. energy: 0.029 local terms energy: -125.476270 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -347.283479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.283479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.620225 (E_RNA) where: Base-Base interactions energy: -216.648 where: short stacking energy: -98.599 Base-Backbone interact. energy: 0.817 local terms energy: -131.789139 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.337 (S_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: 374 Temperature: 1.200000 Total energy: -320.078740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.078740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.391075 (E_RNA) where: Base-Base interactions energy: -199.855 where: short stacking energy: -81.463 Base-Backbone interact. energy: -0.044 local terms energy: -120.492214 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -313.240739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.240739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.478403 (E_RNA) where: Base-Base interactions energy: -209.124 where: short stacking energy: -83.297 Base-Backbone interact. energy: -0.070 local terms energy: -104.284582 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.238 (S_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: 374 Temperature: 1.300000 Total energy: -311.745269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.745269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.129156 (E_RNA) where: Base-Base interactions energy: -201.338 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.223 local terms energy: -110.567731 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -294.312193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.312193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.428409 (E_RNA) where: Base-Base interactions energy: -189.943 where: short stacking energy: -73.954 Base-Backbone interact. energy: -0.678 local terms energy: -103.808352 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -365.236539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.236539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.360863 (E_RNA) where: Base-Base interactions energy: -228.095 where: short stacking energy: -100.264 Base-Backbone interact. energy: -0.570 local terms energy: -136.696449 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -369.602520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.602520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.088363 (E_RNA) where: Base-Base interactions energy: -239.523 where: short stacking energy: -108.813 Base-Backbone interact. energy: -0.769 local terms energy: -129.795657 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.486 (S_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: 375 Temperature: 1.000000 Total energy: -351.056914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.056914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.255152 (E_RNA) where: Base-Base interactions energy: -217.921 where: short stacking energy: -92.905 Base-Backbone interact. energy: -2.467 local terms energy: -130.867248 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -351.306389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.306389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.534538 (E_RNA) where: Base-Base interactions energy: -222.829 where: short stacking energy: -96.014 Base-Backbone interact. energy: -1.077 local terms energy: -127.628819 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -343.268167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.268167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.405411 (E_RNA) where: Base-Base interactions energy: -221.842 where: short stacking energy: -99.551 Base-Backbone interact. energy: -0.072 local terms energy: -121.490638 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -341.031153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.031153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.164053 (E_RNA) where: Base-Base interactions energy: -213.194 where: short stacking energy: -89.960 Base-Backbone interact. energy: -1.767 local terms energy: -126.202992 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -331.636821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.636821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.760791 (E_RNA) where: Base-Base interactions energy: -209.728 where: short stacking energy: -84.707 Base-Backbone interact. energy: -0.346 local terms energy: -121.687191 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -323.194651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.194651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.614256 (E_RNA) where: Base-Base interactions energy: -205.449 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.195 local terms energy: -117.970212 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -319.611889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.611889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.703905 (E_RNA) where: Base-Base interactions energy: -212.349 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.146 local terms energy: -107.208744 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.092 (S_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: 375 Temperature: 1.350000 Total energy: -298.717873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.717873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.868624 (E_RNA) where: Base-Base interactions energy: -193.990 where: short stacking energy: -75.868 Base-Backbone interact. energy: 5.166 local terms energy: -110.044795 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -368.190265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.190265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.428421 (E_RNA) where: Base-Base interactions energy: -227.696 where: short stacking energy: -99.365 Base-Backbone interact. energy: -0.526 local terms energy: -140.206242 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -361.071596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.071596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.096821 (E_RNA) where: Base-Base interactions energy: -239.289 where: short stacking energy: -105.273 Base-Backbone interact. energy: -0.125 local terms energy: -121.683525 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -351.266175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.266175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.359839 (E_RNA) where: Base-Base interactions energy: -235.084 where: short stacking energy: -98.598 Base-Backbone interact. energy: -2.155 local terms energy: -114.120242 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 0.094 (S_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: 376 Temperature: 1.050000 Total energy: -338.464376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.464376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.679841 (E_RNA) where: Base-Base interactions energy: -212.722 where: short stacking energy: -86.338 Base-Backbone interact. energy: -0.342 local terms energy: -125.615352 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -341.118169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.118169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.216104 (E_RNA) where: Base-Base interactions energy: -218.352 where: short stacking energy: -92.968 Base-Backbone interact. energy: -0.731 local terms energy: -122.132572 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.098 (S_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: 376 Temperature: 1.150000 Total energy: -334.850345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.850345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.284994 (E_RNA) where: Base-Base interactions energy: -215.321 where: short stacking energy: -86.833 Base-Backbone interact. energy: -1.955 local terms energy: -118.009360 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -327.634551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.634551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.813416 (E_RNA) where: Base-Base interactions energy: -216.573 where: short stacking energy: -90.341 Base-Backbone interact. energy: -0.157 local terms energy: -111.084148 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.179 (S_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: 376 Temperature: 1.250000 Total energy: -321.926305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.926305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.996247 (E_RNA) where: Base-Base interactions energy: -212.168 where: short stacking energy: -88.834 Base-Backbone interact. energy: -0.176 local terms energy: -109.651620 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -318.128852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.128852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.272342 (E_RNA) where: Base-Base interactions energy: -206.180 where: short stacking energy: -84.791 Base-Backbone interact. energy: -0.148 local terms energy: -111.944383 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -312.773852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.773852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.925232 (E_RNA) where: Base-Base interactions energy: -212.044 where: short stacking energy: -87.950 Base-Backbone interact. energy: 0.277 local terms energy: -101.158564 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -366.425233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.425233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.864034 (E_RNA) where: Base-Base interactions energy: -229.452 where: short stacking energy: -100.194 Base-Backbone interact. energy: -0.510 local terms energy: -136.902125 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.439 (S_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: 377 Temperature: 0.950000 Total energy: -358.557114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.557114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.669664 (E_RNA) where: Base-Base interactions energy: -230.074 where: short stacking energy: -100.093 Base-Backbone interact. energy: -0.517 local terms energy: -128.078141 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -353.327601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.327601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.433695 (E_RNA) where: Base-Base interactions energy: -224.127 where: short stacking energy: -88.525 Base-Backbone interact. energy: -2.484 local terms energy: -126.823181 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.106 (S_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: 377 Temperature: 1.050000 Total energy: -346.632493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.632493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.813440 (E_RNA) where: Base-Base interactions energy: -220.225 where: short stacking energy: -91.597 Base-Backbone interact. energy: -0.284 local terms energy: -126.304298 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.181 (S_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: 377 Temperature: 1.100000 Total energy: -343.755557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.755557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.821301 (E_RNA) where: Base-Base interactions energy: -215.172 where: short stacking energy: -88.893 Base-Backbone interact. energy: -1.280 local terms energy: -127.369588 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -340.214869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.214869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.392271 (E_RNA) where: Base-Base interactions energy: -223.500 where: short stacking energy: -101.924 Base-Backbone interact. energy: -0.228 local terms energy: -116.664649 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -331.126375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.126375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.287730 (E_RNA) where: Base-Base interactions energy: -213.116 where: short stacking energy: -90.547 Base-Backbone interact. energy: -0.138 local terms energy: -118.032897 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -319.215308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.215308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.605242 (E_RNA) where: Base-Base interactions energy: -203.013 where: short stacking energy: -91.030 Base-Backbone interact. energy: -0.603 local terms energy: -115.989604 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -318.074921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.074921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.599648 (E_RNA) where: Base-Base interactions energy: -208.545 where: short stacking energy: -82.009 Base-Backbone interact. energy: -0.187 local terms energy: -109.866788 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -299.694339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.694339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.816690 (E_RNA) where: Base-Base interactions energy: -197.512 where: short stacking energy: -69.775 Base-Backbone interact. energy: -0.138 local terms energy: -102.166547 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -365.732250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.732250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.901272 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -96.621 Base-Backbone interact. energy: -1.597 local terms energy: -132.869281 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.169 (S_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: 378 Temperature: 0.950000 Total energy: -365.605356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.605356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.605356 (E_RNA) where: Base-Base interactions energy: -240.099 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.629 local terms energy: -124.877088 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -30.705 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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -357.170085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.170085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.260501 (E_RNA) where: Base-Base interactions energy: -233.862 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.317 local terms energy: -123.082175 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -344.582804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.582804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.881011 (E_RNA) where: Base-Base interactions energy: -220.492 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.057 local terms energy: -124.332532 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -339.738429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.738429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.901365 (E_RNA) where: Base-Base interactions energy: -224.241 where: short stacking energy: -103.418 Base-Backbone interact. energy: -0.352 local terms energy: -115.309010 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.163 (S_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: 378 Temperature: 1.150000 Total energy: -332.613582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.613582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.743191 (E_RNA) where: Base-Base interactions energy: -217.406 where: short stacking energy: -103.500 Base-Backbone interact. energy: -0.072 local terms energy: -115.265362 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.130 (S_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: 378 Temperature: 1.200000 Total energy: -330.811770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.811770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.255001 (E_RNA) where: Base-Base interactions energy: -209.000 where: short stacking energy: -88.094 Base-Backbone interact. energy: 0.603 local terms energy: -122.858337 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -318.725971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.725971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.976026 (E_RNA) where: Base-Base interactions energy: -203.941 where: short stacking energy: -81.528 Base-Backbone interact. energy: -0.823 local terms energy: -114.211484 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -309.705196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.705196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.956583 (E_RNA) where: Base-Base interactions energy: -204.903 where: short stacking energy: -76.576 Base-Backbone interact. energy: 0.075 local terms energy: -105.129267 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.251 (S_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: 378 Temperature: 1.350000 Total energy: -303.100773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.100773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.240942 (E_RNA) where: Base-Base interactions energy: -194.510 where: short stacking energy: -75.698 Base-Backbone interact. energy: -1.347 local terms energy: -107.383398 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -369.982786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.982786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.005362 (E_RNA) where: Base-Base interactions energy: -239.112 where: short stacking energy: -106.825 Base-Backbone interact. energy: 0.150 local terms energy: -131.043568 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -360.079768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.079768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.220936 (E_RNA) where: Base-Base interactions energy: -225.313 where: short stacking energy: -98.868 Base-Backbone interact. energy: -0.191 local terms energy: -134.716723 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.141 (S_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: 379 Temperature: 1.000000 Total energy: -350.107349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.107349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.254199 (E_RNA) where: Base-Base interactions energy: -221.802 where: short stacking energy: -95.917 Base-Backbone interact. energy: -0.762 local terms energy: -127.689702 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -337.707609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.707609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.718712 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -96.164 Base-Backbone interact. energy: -0.846 local terms energy: -116.824951 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -329.316608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.316608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.786236 (E_RNA) where: Base-Base interactions energy: -209.605 where: short stacking energy: -89.657 Base-Backbone interact. energy: -0.121 local terms energy: -120.060547 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -334.530806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.530806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.918372 (E_RNA) where: Base-Base interactions energy: -218.218 where: short stacking energy: -98.341 Base-Backbone interact. energy: 0.465 local terms energy: -117.165863 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -333.110843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.110843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.558971 (E_RNA) where: Base-Base interactions energy: -204.717 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.164 local terms energy: -128.677906 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.448 (S_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: 379 Temperature: 1.250000 Total energy: -320.508891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.508891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.713576 (E_RNA) where: Base-Base interactions energy: -212.154 where: short stacking energy: -82.498 Base-Backbone interact. energy: -0.533 local terms energy: -108.027091 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -318.388950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.388950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.829472 (E_RNA) where: Base-Base interactions energy: -209.188 where: short stacking energy: -87.164 Base-Backbone interact. energy: -0.348 local terms energy: -109.293243 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -293.067418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.067418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.245016 (E_RNA) where: Base-Base interactions energy: -191.400 where: short stacking energy: -73.195 Base-Backbone interact. energy: 0.859 local terms energy: -102.703528 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.178 (S_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: 380 Temperature: 0.900000 Total energy: -386.507335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.507335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.530204 (E_RNA) where: Base-Base interactions energy: -237.510 where: short stacking energy: -110.128 Base-Backbone interact. energy: -1.744 local terms energy: -147.276703 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -350.431835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.431835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.709981 (E_RNA) where: Base-Base interactions energy: -235.680 where: short stacking energy: -110.706 Base-Backbone interact. energy: -0.153 local terms energy: -114.877040 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -354.982237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.982237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.352322 (E_RNA) where: Base-Base interactions energy: -225.004 where: short stacking energy: -101.379 Base-Backbone interact. energy: -2.931 local terms energy: -127.417691 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 0.370 (S_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: 380 Temperature: 1.050000 Total energy: -343.156028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.156028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.177106 (E_RNA) where: Base-Base interactions energy: -218.372 where: short stacking energy: -92.995 Base-Backbone interact. energy: -0.137 local terms energy: -124.668042 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -337.946443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.946443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.204723 (E_RNA) where: Base-Base interactions energy: -215.223 where: short stacking energy: -92.186 Base-Backbone interact. energy: -0.309 local terms energy: -122.673094 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -334.628399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.628399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.694016 (E_RNA) where: Base-Base interactions energy: -213.095 where: short stacking energy: -86.691 Base-Backbone interact. energy: -1.449 local terms energy: -120.150093 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -321.698131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.698131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.803737 (E_RNA) where: Base-Base interactions energy: -217.671 where: short stacking energy: -84.741 Base-Backbone interact. energy: -0.226 local terms energy: -103.906571 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.106 (S_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: 380 Temperature: 1.250000 Total energy: -318.107091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.107091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.224267 (E_RNA) where: Base-Base interactions energy: -203.255 where: short stacking energy: -78.107 Base-Backbone interact. energy: -0.113 local terms energy: -114.856743 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -310.091295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.091295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.233487 (E_RNA) where: Base-Base interactions energy: -201.810 where: short stacking energy: -84.954 Base-Backbone interact. energy: -0.102 local terms energy: -108.322103 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -302.061939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.061939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.582943 (E_RNA) where: Base-Base interactions energy: -200.380 where: short stacking energy: -80.768 Base-Backbone interact. energy: -0.214 local terms energy: -101.988218 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -372.325252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.325252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.507093 (E_RNA) where: Base-Base interactions energy: -243.954 where: short stacking energy: -108.604 Base-Backbone interact. energy: -0.423 local terms energy: -128.129624 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -360.476776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.476776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.526467 (E_RNA) where: Base-Base interactions energy: -234.300 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.141 local terms energy: -126.085577 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 0.050 (S_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: 381 Temperature: 1.000000 Total energy: -365.884336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.884336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.933091 (E_RNA) where: Base-Base interactions energy: -239.900 where: short stacking energy: -107.010 Base-Backbone interact. energy: -0.160 local terms energy: -125.873294 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.049 (S_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: -354.261706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.261706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.635146 (E_RNA) where: Base-Base interactions energy: -225.087 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.040 local terms energy: -129.508240 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -343.076479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.076479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.197602 (E_RNA) where: Base-Base interactions energy: -212.512 where: short stacking energy: -92.857 Base-Backbone interact. energy: -0.455 local terms energy: -130.230756 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -333.460127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.460127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.808135 (E_RNA) where: Base-Base interactions energy: -213.703 where: short stacking energy: -84.640 Base-Backbone interact. energy: -0.351 local terms energy: -119.754125 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -324.489661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.489661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.609078 (E_RNA) where: Base-Base interactions energy: -202.300 where: short stacking energy: -83.089 Base-Backbone interact. energy: -0.119 local terms energy: -122.190562 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -322.115527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.115527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.245223 (E_RNA) where: Base-Base interactions energy: -222.489 where: short stacking energy: -91.578 Base-Backbone interact. energy: -0.279 local terms energy: -99.477886 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.130 (S_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: 381 Temperature: 1.300000 Total energy: -313.155762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.155762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.835158 (E_RNA) where: Base-Base interactions energy: -194.990 where: short stacking energy: -83.759 Base-Backbone interact. energy: -0.628 local terms energy: -118.216811 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -308.304386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.304386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.516998 (E_RNA) where: Base-Base interactions energy: -214.745 where: short stacking energy: -89.849 Base-Backbone interact. energy: -0.987 local terms energy: -92.785123 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -372.146054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.146054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.215767 (E_RNA) where: Base-Base interactions energy: -244.190 where: short stacking energy: -111.241 Base-Backbone interact. energy: -0.673 local terms energy: -127.353272 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.070 (S_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: 382 Temperature: 0.950000 Total energy: -362.533307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.533307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.632141 (E_RNA) where: Base-Base interactions energy: -223.577 where: short stacking energy: -98.418 Base-Backbone interact. energy: -0.701 local terms energy: -138.354217 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -368.698061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.698061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.006334 (E_RNA) where: Base-Base interactions energy: -230.772 where: short stacking energy: -102.006 Base-Backbone interact. energy: -0.995 local terms energy: -137.239374 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.308 (S_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: 382 Temperature: 1.050000 Total energy: -350.664738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.664738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.717425 (E_RNA) where: Base-Base interactions energy: -229.988 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.011 local terms energy: -120.718376 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -337.629507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.629507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.682392 (E_RNA) where: Base-Base interactions energy: -219.319 where: short stacking energy: -95.507 Base-Backbone interact. energy: -0.935 local terms energy: -117.428247 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -333.906077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.906077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.032073 (E_RNA) where: Base-Base interactions energy: -217.705 where: short stacking energy: -90.321 Base-Backbone interact. energy: -0.673 local terms energy: -115.654035 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -325.338112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.338112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.634440 (E_RNA) where: Base-Base interactions energy: -209.180 where: short stacking energy: -91.033 Base-Backbone interact. energy: -1.779 local terms energy: -114.675483 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -328.052743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.052743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.144042 (E_RNA) where: Base-Base interactions energy: -216.504 where: short stacking energy: -91.347 Base-Backbone interact. energy: 0.124 local terms energy: -111.763483 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -331.125490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.125490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.158479 (E_RNA) where: Base-Base interactions energy: -210.790 where: short stacking energy: -90.900 Base-Backbone interact. energy: -0.777 local terms energy: -119.591901 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.033 (S_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: 382 Temperature: 1.350000 Total energy: -307.959498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.959498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.158443 (E_RNA) where: Base-Base interactions energy: -207.768 where: short stacking energy: -90.518 Base-Backbone interact. energy: -0.147 local terms energy: -100.243717 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -383.731739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.731739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.793091 (E_RNA) where: Base-Base interactions energy: -238.513 where: short stacking energy: -112.348 Base-Backbone interact. energy: -1.368 local terms energy: -143.912445 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.061 (S_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: 383 Temperature: 0.950000 Total energy: -367.114903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.114903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.232776 (E_RNA) where: Base-Base interactions energy: -220.349 where: short stacking energy: -95.984 Base-Backbone interact. energy: -1.914 local terms energy: -144.970518 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -350.570202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.570202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.743575 (E_RNA) where: Base-Base interactions energy: -223.042 where: short stacking energy: -95.183 Base-Backbone interact. energy: -1.550 local terms energy: -126.151370 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -347.665420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.665420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.896843 (E_RNA) where: Base-Base interactions energy: -217.519 where: short stacking energy: -95.941 Base-Backbone interact. energy: -1.828 local terms energy: -128.550752 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -341.431281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.431281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.633499 (E_RNA) where: Base-Base interactions energy: -222.582 where: short stacking energy: -97.147 Base-Backbone interact. energy: -0.263 local terms energy: -118.789396 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -322.778639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.778639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.081220 (E_RNA) where: Base-Base interactions energy: -207.161 where: short stacking energy: -93.356 Base-Backbone interact. energy: -1.563 local terms energy: -114.357260 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -323.480312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.480312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.800575 (E_RNA) where: Base-Base interactions energy: -214.909 where: short stacking energy: -92.570 Base-Backbone interact. energy: -1.158 local terms energy: -107.733622 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -314.710034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.710034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.998201 (E_RNA) where: Base-Base interactions energy: -198.191 where: short stacking energy: -76.644 Base-Backbone interact. energy: -1.753 local terms energy: -115.054795 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -313.926268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.926268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.578141 (E_RNA) where: Base-Base interactions energy: -203.483 where: short stacking energy: -81.320 Base-Backbone interact. energy: -0.053 local terms energy: -111.042793 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -315.252075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.252075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.660277 (E_RNA) where: Base-Base interactions energy: -204.969 where: short stacking energy: -83.668 Base-Backbone interact. energy: -0.027 local terms energy: -110.664290 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.408 (S_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: 384 Temperature: 0.900000 Total energy: -374.293358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.293358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.335289 (E_RNA) where: Base-Base interactions energy: -236.234 where: short stacking energy: -108.089 Base-Backbone interact. energy: -0.482 local terms energy: -137.619759 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -365.784645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.784645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.901879 (E_RNA) where: Base-Base interactions energy: -232.283 where: short stacking energy: -104.772 Base-Backbone interact. energy: -1.474 local terms energy: -132.144752 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -347.243818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.243818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.313088 (E_RNA) where: Base-Base interactions energy: -218.918 where: short stacking energy: -96.214 Base-Backbone interact. energy: -1.324 local terms energy: -127.071173 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -340.130193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.130193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.568789 (E_RNA) where: Base-Base interactions energy: -219.089 where: short stacking energy: -95.865 Base-Backbone interact. energy: -0.260 local terms energy: -121.220111 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -323.706729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.706729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.716669 (E_RNA) where: Base-Base interactions energy: -207.423 where: short stacking energy: -81.529 Base-Backbone interact. energy: -0.249 local terms energy: -116.044777 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.010 (S_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: 384 Temperature: 1.150000 Total energy: -322.416785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.416785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.516384 (E_RNA) where: Base-Base interactions energy: -212.326 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.335 local terms energy: -109.855702 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -326.926953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.926953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.952653 (E_RNA) where: Base-Base interactions energy: -217.676 where: short stacking energy: -90.266 Base-Backbone interact. energy: -1.283 local terms energy: -107.993421 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -315.575452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.575452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.850250 (E_RNA) where: Base-Base interactions energy: -211.725 where: short stacking energy: -87.610 Base-Backbone interact. energy: 0.894 local terms energy: -105.019447 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -308.636274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.636274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.998180 (E_RNA) where: Base-Base interactions energy: -191.457 where: short stacking energy: -73.266 Base-Backbone interact. energy: -0.082 local terms energy: -117.459532 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -298.064274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.064274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.214337 (E_RNA) where: Base-Base interactions energy: -197.780 where: short stacking energy: -76.615 Base-Backbone interact. energy: 0.694 local terms energy: -101.129094 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -374.984743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.984743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.100227 (E_RNA) where: Base-Base interactions energy: -244.293 where: short stacking energy: -111.436 Base-Backbone interact. energy: -1.092 local terms energy: -129.716068 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.115 (S_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: 385 Temperature: 0.950000 Total energy: -370.595964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.595964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.005421 (E_RNA) where: Base-Base interactions energy: -237.049 where: short stacking energy: -108.592 Base-Backbone interact. energy: -1.536 local terms energy: -132.420924 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -375.749010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.749010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.947459 (E_RNA) where: Base-Base interactions energy: -239.553 where: short stacking energy: -111.410 Base-Backbone interact. energy: -0.182 local terms energy: -136.212362 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -353.198511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.198511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.216270 (E_RNA) where: Base-Base interactions energy: -221.125 where: short stacking energy: -97.535 Base-Backbone interact. energy: -1.202 local terms energy: -130.889320 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -345.157576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.367186 (E_RNA) where: Base-Base interactions energy: -226.101 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.656 local terms energy: -118.610074 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.210 (S_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: 385 Temperature: 1.150000 Total energy: -336.868003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.868003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.247498 (E_RNA) where: Base-Base interactions energy: -219.255 where: short stacking energy: -90.866 Base-Backbone interact. energy: -1.351 local terms energy: -116.641972 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -313.101824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.101824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.391681 (E_RNA) where: Base-Base interactions energy: -199.451 where: short stacking energy: -86.880 Base-Backbone interact. energy: -0.560 local terms energy: -113.380700 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -317.953628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.953628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.249471 (E_RNA) where: Base-Base interactions energy: -206.621 where: short stacking energy: -85.016 Base-Backbone interact. energy: 0.379 local terms energy: -112.007852 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -314.194673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.194673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.311422 (E_RNA) where: Base-Base interactions energy: -208.111 where: short stacking energy: -85.859 Base-Backbone interact. energy: -0.282 local terms energy: -105.917980 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -306.733683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.733683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.245548 (E_RNA) where: Base-Base interactions energy: -197.906 where: short stacking energy: -75.220 Base-Backbone interact. energy: -0.119 local terms energy: -109.219783 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.512 (S_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: 386 Temperature: 0.900000 Total energy: -378.043584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.043584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.075461 (E_RNA) where: Base-Base interactions energy: -236.442 where: short stacking energy: -105.294 Base-Backbone interact. energy: -1.219 local terms energy: -140.414128 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 0.032 (S_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: 386 Temperature: 0.950000 Total energy: -363.557479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.557479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.702809 (E_RNA) where: Base-Base interactions energy: -232.670 where: short stacking energy: -102.790 Base-Backbone interact. energy: -1.500 local terms energy: -129.532021 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -361.366617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.366617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.516890 (E_RNA) where: Base-Base interactions energy: -237.722 where: short stacking energy: -108.710 Base-Backbone interact. energy: 2.429 local terms energy: -126.224380 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -339.886939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.886939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.200902 (E_RNA) where: Base-Base interactions energy: -218.832 where: short stacking energy: -87.408 Base-Backbone interact. energy: -0.242 local terms energy: -121.126149 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -341.690150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.690150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.749134 (E_RNA) where: Base-Base interactions energy: -229.246 where: short stacking energy: -101.173 Base-Backbone interact. energy: 0.758 local terms energy: -113.260889 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -327.004076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.004076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.305082 (E_RNA) where: Base-Base interactions energy: -208.168 where: short stacking energy: -86.090 Base-Backbone interact. energy: -0.050 local terms energy: -119.087325 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -323.977606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.977606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.195591 (E_RNA) where: Base-Base interactions energy: -217.804 where: short stacking energy: -89.536 Base-Backbone interact. energy: -0.203 local terms energy: -106.187899 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -313.678679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.678679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.981811 (E_RNA) where: Base-Base interactions energy: -199.600 where: short stacking energy: -86.934 Base-Backbone interact. energy: -1.024 local terms energy: -113.357699 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -313.979360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.979360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.659135 (E_RNA) where: Base-Base interactions energy: -198.765 where: short stacking energy: -80.630 Base-Backbone interact. energy: 2.737 local terms energy: -118.631089 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.680 (S_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: 386 Temperature: 1.350000 Total energy: -309.645444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.645444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.776920 (E_RNA) where: Base-Base interactions energy: -196.139 where: short stacking energy: -80.726 Base-Backbone interact. energy: -0.532 local terms energy: -113.105097 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -375.936460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.936460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.971496 (E_RNA) where: Base-Base interactions energy: -240.091 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.613 local terms energy: -135.267782 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -370.773625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.773625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.906815 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -107.369 Base-Backbone interact. energy: -1.567 local terms energy: -132.965632 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -358.035740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.035740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.036921 (E_RNA) where: Base-Base interactions energy: -227.873 where: short stacking energy: -97.221 Base-Backbone interact. energy: -0.075 local terms energy: -130.088611 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.001 (S_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: 387 Temperature: 1.050000 Total energy: -364.044755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.044755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.270572 (E_RNA) where: Base-Base interactions energy: -233.406 where: short stacking energy: -104.110 Base-Backbone interact. energy: -0.112 local terms energy: -130.752591 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -336.237652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.409785 (E_RNA) where: Base-Base interactions energy: -227.310 where: short stacking energy: -94.377 Base-Backbone interact. energy: 3.059 local terms energy: -112.158333 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.172 (S_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: 387 Temperature: 1.150000 Total energy: -337.323644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.323644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.558320 (E_RNA) where: Base-Base interactions energy: -214.386 where: short stacking energy: -82.576 Base-Backbone interact. energy: -0.882 local terms energy: -122.290604 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -329.088973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.088973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.193891 (E_RNA) where: Base-Base interactions energy: -222.239 where: short stacking energy: -88.606 Base-Backbone interact. energy: 0.880 local terms energy: -107.834195 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -323.620888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.620888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.026313 (E_RNA) where: Base-Base interactions energy: -208.160 where: short stacking energy: -89.601 Base-Backbone interact. energy: -1.790 local terms energy: -114.076270 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -310.553660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.553660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.888443 (E_RNA) where: Base-Base interactions energy: -209.715 where: short stacking energy: -82.279 Base-Backbone interact. energy: -0.174 local terms energy: -100.999597 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.335 (S_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: 387 Temperature: 1.350000 Total energy: -304.663625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.663625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.701033 (E_RNA) where: Base-Base interactions energy: -200.546 where: short stacking energy: -85.175 Base-Backbone interact. energy: -0.415 local terms energy: -103.739880 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.037 (S_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: 388 Temperature: 0.900000 Total energy: -386.935866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.935866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.255129 (E_RNA) where: Base-Base interactions energy: -240.069 where: short stacking energy: -105.432 Base-Backbone interact. energy: -0.100 local terms energy: -147.086071 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -357.924971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.924971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.924971 (E_RNA) where: Base-Base interactions energy: -230.007 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.191 local terms energy: -127.727232 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -23.446 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -360.260745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.260745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.383090 (E_RNA) where: Base-Base interactions energy: -232.753 where: short stacking energy: -105.848 Base-Backbone interact. energy: 0.015 local terms energy: -127.645225 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -345.410541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.410541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.437391 (E_RNA) where: Base-Base interactions energy: -228.249 where: short stacking energy: -99.725 Base-Backbone interact. energy: 4.925 local terms energy: -122.113288 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -329.962325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.962325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.251934 (E_RNA) where: Base-Base interactions energy: -212.661 where: short stacking energy: -96.952 Base-Backbone interact. energy: -0.425 local terms energy: -117.165596 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -340.274208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.274208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.322320 (E_RNA) where: Base-Base interactions energy: -218.596 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.080 local terms energy: -121.646235 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -327.765619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.765619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.817758 (E_RNA) where: Base-Base interactions energy: -203.719 where: short stacking energy: -80.690 Base-Backbone interact. energy: -1.019 local terms energy: -123.080252 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -328.260488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.260488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.651335 (E_RNA) where: Base-Base interactions energy: -210.541 where: short stacking energy: -89.365 Base-Backbone interact. energy: -0.014 local terms energy: -118.096018 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.391 (S_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: 388 Temperature: 1.300000 Total energy: -309.362520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.362520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.599520 (E_RNA) where: Base-Base interactions energy: -199.582 where: short stacking energy: -90.020 Base-Backbone interact. energy: -0.219 local terms energy: -109.798371 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -292.382379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.382379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.694465 (E_RNA) where: Base-Base interactions energy: -190.729 where: short stacking energy: -81.822 Base-Backbone interact. energy: 0.124 local terms energy: -102.089834 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -375.078126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.078126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.199116 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -103.552 Base-Backbone interact. energy: 0.149 local terms energy: -141.525250 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -365.822604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.822604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.046569 (E_RNA) where: Base-Base interactions energy: -231.533 where: short stacking energy: -104.026 Base-Backbone interact. energy: -1.331 local terms energy: -133.182363 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -360.549759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.549759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.853487 (E_RNA) where: Base-Base interactions energy: -230.169 where: short stacking energy: -100.893 Base-Backbone interact. energy: -0.507 local terms energy: -130.177517 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -342.244403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.244403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.290282 (E_RNA) where: Base-Base interactions energy: -208.627 where: short stacking energy: -91.464 Base-Backbone interact. energy: -0.175 local terms energy: -133.488835 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -341.260861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.260861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.427548 (E_RNA) where: Base-Base interactions energy: -223.151 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.585 local terms energy: -117.691103 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -335.380634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.380634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.742598 (E_RNA) where: Base-Base interactions energy: -208.366 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.265 local terms energy: -127.112175 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.362 (S_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: 389 Temperature: 1.200000 Total energy: -322.687674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.687674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.961440 (E_RNA) where: Base-Base interactions energy: -210.087 where: short stacking energy: -93.237 Base-Backbone interact. energy: 0.931 local terms energy: -113.805890 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -314.181214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.181214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.268126 (E_RNA) where: Base-Base interactions energy: -204.352 where: short stacking energy: -88.578 Base-Backbone interact. energy: -0.105 local terms energy: -109.810751 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -312.881335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.881335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.120990 (E_RNA) where: Base-Base interactions energy: -194.930 where: short stacking energy: -70.352 Base-Backbone interact. energy: 0.059 local terms energy: -118.249570 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.240 (S_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: 389 Temperature: 1.350000 Total energy: -297.452493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.452493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.720767 (E_RNA) where: Base-Base interactions energy: -204.132 where: short stacking energy: -79.534 Base-Backbone interact. energy: -1.734 local terms energy: -91.854919 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -376.395577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.395577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.545211 (E_RNA) where: Base-Base interactions energy: -238.308 where: short stacking energy: -103.587 Base-Backbone interact. energy: -0.872 local terms energy: -137.365953 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -354.899561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.899561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.060671 (E_RNA) where: Base-Base interactions energy: -233.099 where: short stacking energy: -100.667 Base-Backbone interact. energy: 0.275 local terms energy: -122.236890 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -351.729120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.729120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.810756 (E_RNA) where: Base-Base interactions energy: -228.437 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.451 local terms energy: -122.922855 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -342.066188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.066188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.364790 (E_RNA) where: Base-Base interactions energy: -211.050 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.344 local terms energy: -130.970883 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -345.261469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.261469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.475781 (E_RNA) where: Base-Base interactions energy: -211.265 where: short stacking energy: -96.786 Base-Backbone interact. energy: -0.296 local terms energy: -133.915048 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -327.175173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.175173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.551108 (E_RNA) where: Base-Base interactions energy: -222.461 where: short stacking energy: -83.298 Base-Backbone interact. energy: -0.421 local terms energy: -104.669933 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.376 (S_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: 390 Temperature: 1.200000 Total energy: -326.084416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.084416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.370600 (E_RNA) where: Base-Base interactions energy: -211.803 where: short stacking energy: -83.687 Base-Backbone interact. energy: -0.167 local terms energy: -114.400962 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -321.833276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.833276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.051166 (E_RNA) where: Base-Base interactions energy: -202.539 where: short stacking energy: -80.069 Base-Backbone interact. energy: -0.208 local terms energy: -119.303451 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -306.305929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.305929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.673432 (E_RNA) where: Base-Base interactions energy: -200.928 where: short stacking energy: -84.600 Base-Backbone interact. energy: -0.269 local terms energy: -105.476100 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -294.685166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.685166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.251458 (E_RNA) where: Base-Base interactions energy: -197.688 where: short stacking energy: -76.925 Base-Backbone interact. energy: -0.564 local terms energy: -96.999443 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -368.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.373126 (E_RNA) where: Base-Base interactions energy: -232.948 where: short stacking energy: -99.288 Base-Backbone interact. energy: -1.349 local terms energy: -134.075733 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -373.833680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.833680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.319680 (E_RNA) where: Base-Base interactions energy: -242.663 where: short stacking energy: -117.923 Base-Backbone interact. energy: 0.617 local terms energy: -132.273461 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.486 (S_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: 391 Temperature: 1.000000 Total energy: -360.167280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.167280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.425067 (E_RNA) where: Base-Base interactions energy: -231.884 where: short stacking energy: -99.911 Base-Backbone interact. energy: -0.328 local terms energy: -128.212885 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -361.898214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.898214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.112740 (E_RNA) where: Base-Base interactions energy: -229.488 where: short stacking energy: -104.842 Base-Backbone interact. energy: -0.011 local terms energy: -132.614066 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -334.627586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.627586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.731321 (E_RNA) where: Base-Base interactions energy: -210.297 where: short stacking energy: -90.975 Base-Backbone interact. energy: -0.465 local terms energy: -123.969428 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -332.981281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.981281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.047187 (E_RNA) where: Base-Base interactions energy: -217.702 where: short stacking energy: -81.364 Base-Backbone interact. energy: -0.198 local terms energy: -115.148025 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -313.397349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.397349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.564013 (E_RNA) where: Base-Base interactions energy: -202.599 where: short stacking energy: -79.590 Base-Backbone interact. energy: -0.732 local terms energy: -110.232787 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -310.150493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.150493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.655349 (E_RNA) where: Base-Base interactions energy: -197.370 where: short stacking energy: -79.079 Base-Backbone interact. energy: -0.313 local terms energy: -112.972545 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -308.985502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.985502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.223964 (E_RNA) where: Base-Base interactions energy: -203.606 where: short stacking energy: -84.389 Base-Backbone interact. energy: 2.907 local terms energy: -108.524501 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -307.595792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.595792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.087181 (E_RNA) where: Base-Base interactions energy: -203.928 where: short stacking energy: -79.711 Base-Backbone interact. energy: -0.303 local terms energy: -103.857109 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -382.082679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.082679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.204283 (E_RNA) where: Base-Base interactions energy: -242.312 where: short stacking energy: -113.926 Base-Backbone interact. energy: -0.059 local terms energy: -139.833544 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -370.743821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.743821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.898798 (E_RNA) where: Base-Base interactions energy: -232.248 where: short stacking energy: -104.390 Base-Backbone interact. energy: -0.678 local terms energy: -137.972797 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.155 (S_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: 392 Temperature: 1.000000 Total energy: -363.109659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.109659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.162325 (E_RNA) where: Base-Base interactions energy: -222.711 where: short stacking energy: -99.747 Base-Backbone interact. energy: -2.198 local terms energy: -138.253859 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -345.877936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.877936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.897983 (E_RNA) where: Base-Base interactions energy: -218.071 where: short stacking energy: -97.164 Base-Backbone interact. energy: -0.702 local terms energy: -127.125160 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -349.314652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.314652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.439230 (E_RNA) where: Base-Base interactions energy: -226.435 where: short stacking energy: -95.592 Base-Backbone interact. energy: -0.239 local terms energy: -122.764921 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -324.552620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.552620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.678715 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -75.406 Base-Backbone interact. energy: -0.144 local terms energy: -124.228179 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -314.545182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.545182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.099883 (E_RNA) where: Base-Base interactions energy: -204.590 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.420 local terms energy: -110.089349 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -315.028442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.028442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.579204 (E_RNA) where: Base-Base interactions energy: -209.045 where: short stacking energy: -94.233 Base-Backbone interact. energy: 0.669 local terms energy: -107.202599 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -311.342224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.342224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.475812 (E_RNA) where: Base-Base interactions energy: -203.586 where: short stacking energy: -79.042 Base-Backbone interact. energy: 1.915 local terms energy: -109.803995 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -307.399780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.399780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.705175 (E_RNA) where: Base-Base interactions energy: -201.100 where: short stacking energy: -81.725 Base-Backbone interact. energy: -0.116 local terms energy: -106.489853 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -366.054168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.054168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.211140 (E_RNA) where: Base-Base interactions energy: -231.795 where: short stacking energy: -103.420 Base-Backbone interact. energy: -0.882 local terms energy: -133.534004 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -363.778755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.778755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.814431 (E_RNA) where: Base-Base interactions energy: -235.334 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.305 local terms energy: -128.175374 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -351.348687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.348687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.787696 (E_RNA) where: Base-Base interactions energy: -222.304 where: short stacking energy: -90.775 Base-Backbone interact. energy: 0.991 local terms energy: -130.474315 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -351.641857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.641857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.801347 (E_RNA) where: Base-Base interactions energy: -222.501 where: short stacking energy: -106.485 Base-Backbone interact. energy: 0.167 local terms energy: -129.467304 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.159 (S_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: 393 Temperature: 1.100000 Total energy: -340.678199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.678199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.743664 (E_RNA) where: Base-Base interactions energy: -232.411 where: short stacking energy: -99.115 Base-Backbone interact. energy: -0.001 local terms energy: -108.332099 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.065 (S_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: 393 Temperature: 1.150000 Total energy: -323.009661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.009661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.602296 (E_RNA) where: Base-Base interactions energy: -214.939 where: short stacking energy: -96.250 Base-Backbone interact. energy: -0.101 local terms energy: -108.563220 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.593 (S_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: 393 Temperature: 1.200000 Total energy: -323.511090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.511090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.777285 (E_RNA) where: Base-Base interactions energy: -207.668 where: short stacking energy: -79.811 Base-Backbone interact. energy: -1.612 local terms energy: -114.497566 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -316.686363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.686363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.957641 (E_RNA) where: Base-Base interactions energy: -206.023 where: short stacking energy: -87.294 Base-Backbone interact. energy: -0.275 local terms energy: -110.659361 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -314.949095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.949095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.056284 (E_RNA) where: Base-Base interactions energy: -200.004 where: short stacking energy: -88.408 Base-Backbone interact. energy: -0.313 local terms energy: -114.738559 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -300.235297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.235297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.071593 (E_RNA) where: Base-Base interactions energy: -195.887 where: short stacking energy: -83.488 Base-Backbone interact. energy: -0.251 local terms energy: -104.934113 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -370.831932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.831932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.891256 (E_RNA) where: Base-Base interactions energy: -231.305 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.307 local terms energy: -139.280089 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.059 (S_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: 394 Temperature: 0.950000 Total energy: -359.817002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.817002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.025288 (E_RNA) where: Base-Base interactions energy: -230.077 where: short stacking energy: -106.163 Base-Backbone interact. energy: 0.938 local terms energy: -130.885675 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.208 (S_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: 394 Temperature: 1.000000 Total energy: -360.533878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.533878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.977631 (E_RNA) where: Base-Base interactions energy: -234.352 where: short stacking energy: -100.003 Base-Backbone interact. energy: 0.032 local terms energy: -126.657288 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.444 (S_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: 394 Temperature: 1.050000 Total energy: -352.255252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.255252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.336145 (E_RNA) where: Base-Base interactions energy: -224.695 where: short stacking energy: -95.198 Base-Backbone interact. energy: -0.365 local terms energy: -127.275223 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -348.184932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.184932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.326362 (E_RNA) where: Base-Base interactions energy: -219.034 where: short stacking energy: -91.646 Base-Backbone interact. energy: -0.053 local terms energy: -129.239334 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -328.747322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.747322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.881520 (E_RNA) where: Base-Base interactions energy: -216.384 where: short stacking energy: -85.226 Base-Backbone interact. energy: -0.256 local terms energy: -112.241278 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -323.279101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.279101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.594012 (E_RNA) where: Base-Base interactions energy: -211.128 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.744 local terms energy: -111.722100 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.315 (S_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: 394 Temperature: 1.250000 Total energy: -326.082690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.082690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.150357 (E_RNA) where: Base-Base interactions energy: -209.647 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.019 local terms energy: -116.483715 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -325.441913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.441913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.528129 (E_RNA) where: Base-Base interactions energy: -213.929 where: short stacking energy: -91.894 Base-Backbone interact. energy: -1.140 local terms energy: -110.458654 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -310.738406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.738406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.902559 (E_RNA) where: Base-Base interactions energy: -201.351 where: short stacking energy: -77.081 Base-Backbone interact. energy: -0.197 local terms energy: -109.354692 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -371.685099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.685099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.854405 (E_RNA) where: Base-Base interactions energy: -232.658 where: short stacking energy: -106.672 Base-Backbone interact. energy: -0.272 local terms energy: -138.924490 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.169 (S_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: 395 Temperature: 0.950000 Total energy: -369.172419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.172419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.433242 (E_RNA) where: Base-Base interactions energy: -234.219 where: short stacking energy: -106.016 Base-Backbone interact. energy: -0.041 local terms energy: -135.173045 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -352.055140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.055140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.217321 (E_RNA) where: Base-Base interactions energy: -225.336 where: short stacking energy: -95.451 Base-Backbone interact. energy: -1.331 local terms energy: -125.550561 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -345.340536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.340536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.487920 (E_RNA) where: Base-Base interactions energy: -217.060 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.073 local terms energy: -128.354501 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.147 (S_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: 395 Temperature: 1.100000 Total energy: -333.272384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.272384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.306989 (E_RNA) where: Base-Base interactions energy: -210.707 where: short stacking energy: -83.685 Base-Backbone interact. energy: -0.065 local terms energy: -122.534839 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.035 (S_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: 395 Temperature: 1.150000 Total energy: -343.021476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.021476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.521400 (E_RNA) where: Base-Base interactions energy: -229.411 where: short stacking energy: -101.900 Base-Backbone interact. energy: -0.856 local terms energy: -113.253812 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -327.320424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.320424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.455809 (E_RNA) where: Base-Base interactions energy: -206.463 where: short stacking energy: -89.869 Base-Backbone interact. energy: -0.128 local terms energy: -120.865505 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -320.256875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.256875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.407392 (E_RNA) where: Base-Base interactions energy: -207.915 where: short stacking energy: -86.328 Base-Backbone interact. energy: -0.477 local terms energy: -112.015549 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -304.890477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.890477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.370219 (E_RNA) where: Base-Base interactions energy: -196.148 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.089 local terms energy: -109.133056 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.480 (S_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: 395 Temperature: 1.350000 Total energy: -302.618111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.618111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.810750 (E_RNA) where: Base-Base interactions energy: -198.725 where: short stacking energy: -79.571 Base-Backbone interact. energy: -0.849 local terms energy: -103.237369 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.193 (S_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: 396 Temperature: 0.900000 Total energy: -375.910934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.910934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.159933 (E_RNA) where: Base-Base interactions energy: -234.441 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.689 local terms energy: -141.029711 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -368.882705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.882705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.114992 (E_RNA) where: Base-Base interactions energy: -234.701 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.007 local terms energy: -134.407543 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -351.276414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.276414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.609026 (E_RNA) where: Base-Base interactions energy: -220.974 where: short stacking energy: -95.450 Base-Backbone interact. energy: -1.425 local terms energy: -129.210491 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -344.131805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.131805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.182323 (E_RNA) where: Base-Base interactions energy: -220.698 where: short stacking energy: -92.498 Base-Backbone interact. energy: -0.547 local terms energy: -122.936735 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -333.218612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.218612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.403702 (E_RNA) where: Base-Base interactions energy: -208.338 where: short stacking energy: -87.958 Base-Backbone interact. energy: -2.239 local terms energy: -122.826946 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -327.742111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.742111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.907532 (E_RNA) where: Base-Base interactions energy: -213.793 where: short stacking energy: -91.971 Base-Backbone interact. energy: 0.511 local terms energy: -114.626105 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -330.203545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.203545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.259875 (E_RNA) where: Base-Base interactions energy: -207.125 where: short stacking energy: -83.337 Base-Backbone interact. energy: -1.316 local terms energy: -121.818696 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -315.888014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.888014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.473388 (E_RNA) where: Base-Base interactions energy: -200.099 where: short stacking energy: -82.863 Base-Backbone interact. energy: -0.095 local terms energy: -116.280072 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.585 (S_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: 396 Temperature: 1.300000 Total energy: -310.003680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.003680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.039930 (E_RNA) where: Base-Base interactions energy: -200.174 where: short stacking energy: -77.905 Base-Backbone interact. energy: 1.008 local terms energy: -110.873493 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -305.967661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.967661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.680278 (E_RNA) where: Base-Base interactions energy: -194.692 where: short stacking energy: -76.992 Base-Backbone interact. energy: -0.763 local terms energy: -111.224712 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -380.164749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.164749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.244017 (E_RNA) where: Base-Base interactions energy: -231.327 where: short stacking energy: -100.316 Base-Backbone interact. energy: -1.335 local terms energy: -147.581580 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -363.946905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.946905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.977240 (E_RNA) where: Base-Base interactions energy: -233.630 where: short stacking energy: -103.841 Base-Backbone interact. energy: -0.132 local terms energy: -130.215582 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.030 (S_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: 397 Temperature: 1.000000 Total energy: -353.467832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.467832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.493569 (E_RNA) where: Base-Base interactions energy: -223.327 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.325 local terms energy: -129.841723 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -351.096528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.096528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.287265 (E_RNA) where: Base-Base interactions energy: -230.861 where: short stacking energy: -101.706 Base-Backbone interact. energy: -1.029 local terms energy: -119.397653 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.191 (S_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: 397 Temperature: 1.100000 Total energy: -344.951684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.951684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.177442 (E_RNA) where: Base-Base interactions energy: -216.527 where: short stacking energy: -101.301 Base-Backbone interact. energy: -0.333 local terms energy: -128.318212 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -338.745929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.745929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.903775 (E_RNA) where: Base-Base interactions energy: -219.654 where: short stacking energy: -92.466 Base-Backbone interact. energy: -0.035 local terms energy: -119.214973 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -325.239521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.239521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.416128 (E_RNA) where: Base-Base interactions energy: -219.200 where: short stacking energy: -88.820 Base-Backbone interact. energy: -0.476 local terms energy: -105.739856 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -311.372519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.372519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.475784 (E_RNA) where: Base-Base interactions energy: -196.667 where: short stacking energy: -86.489 Base-Backbone interact. energy: 0.183 local terms energy: -114.991012 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.103 (S_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: 397 Temperature: 1.300000 Total energy: -309.051196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.051196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.178034 (E_RNA) where: Base-Base interactions energy: -198.603 where: short stacking energy: -74.094 Base-Backbone interact. energy: -0.387 local terms energy: -110.187364 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.127 (S_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: 397 Temperature: 1.350000 Total energy: -313.092620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.092620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.558159 (E_RNA) where: Base-Base interactions energy: -201.094 where: short stacking energy: -85.587 Base-Backbone interact. energy: -0.473 local terms energy: -111.991706 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -379.032373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.032373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.106419 (E_RNA) where: Base-Base interactions energy: -240.801 where: short stacking energy: -108.497 Base-Backbone interact. energy: -0.773 local terms energy: -137.532304 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -353.262816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.262816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.577140 (E_RNA) where: Base-Base interactions energy: -222.013 where: short stacking energy: -96.973 Base-Backbone interact. energy: -0.928 local terms energy: -130.635612 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -360.418160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.418160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.494349 (E_RNA) where: Base-Base interactions energy: -231.413 where: short stacking energy: -101.918 Base-Backbone interact. energy: -0.581 local terms energy: -128.500058 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -345.474836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.474836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.612946 (E_RNA) where: Base-Base interactions energy: -224.935 where: short stacking energy: -98.464 Base-Backbone interact. energy: -0.117 local terms energy: -120.561321 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -339.736711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.736711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.866487 (E_RNA) where: Base-Base interactions energy: -218.060 where: short stacking energy: -93.616 Base-Backbone interact. energy: -2.343 local terms energy: -119.462803 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -328.004162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.004162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.172212 (E_RNA) where: Base-Base interactions energy: -202.025 where: short stacking energy: -80.607 Base-Backbone interact. energy: 0.695 local terms energy: -126.842731 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -318.717217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.717217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.939849 (E_RNA) where: Base-Base interactions energy: -207.141 where: short stacking energy: -81.543 Base-Backbone interact. energy: -0.489 local terms energy: -111.309483 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -324.051206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.051206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.608432 (E_RNA) where: Base-Base interactions energy: -208.160 where: short stacking energy: -89.140 Base-Backbone interact. energy: -0.037 local terms energy: -116.411838 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -313.998804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.998804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.056609 (E_RNA) where: Base-Base interactions energy: -206.576 where: short stacking energy: -85.682 Base-Backbone interact. energy: 5.859 local terms energy: -113.339526 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.058 (S_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: 398 Temperature: 1.350000 Total energy: -312.080330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.080330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.430779 (E_RNA) where: Base-Base interactions energy: -201.114 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.705 local terms energy: -110.611388 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -369.553773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.553773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.633705 (E_RNA) where: Base-Base interactions energy: -231.918 where: short stacking energy: -101.897 Base-Backbone interact. energy: -0.207 local terms energy: -137.508894 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -359.627794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.627794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.123146 (E_RNA) where: Base-Base interactions energy: -230.267 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.153 local terms energy: -129.703519 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -347.256538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.256538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.959523 (E_RNA) where: Base-Base interactions energy: -223.726 where: short stacking energy: -94.825 Base-Backbone interact. energy: -0.212 local terms energy: -124.021384 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -342.118285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.118285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.230320 (E_RNA) where: Base-Base interactions energy: -225.715 where: short stacking energy: -92.913 Base-Backbone interact. energy: 0.325 local terms energy: -116.840590 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -340.003997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.003997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.172778 (E_RNA) where: Base-Base interactions energy: -219.916 where: short stacking energy: -95.999 Base-Backbone interact. energy: -0.018 local terms energy: -120.238182 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -333.331516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.331516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.415760 (E_RNA) where: Base-Base interactions energy: -225.922 where: short stacking energy: -100.934 Base-Backbone interact. energy: -0.752 local terms energy: -106.741307 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.084 (S_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: 399 Temperature: 1.200000 Total energy: -323.465424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.465424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.549969 (E_RNA) where: Base-Base interactions energy: -207.278 where: short stacking energy: -82.636 Base-Backbone interact. energy: -0.351 local terms energy: -115.921339 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.085 (S_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: 399 Temperature: 1.250000 Total energy: -320.449289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.449289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.677895 (E_RNA) where: Base-Base interactions energy: -206.833 where: short stacking energy: -84.409 Base-Backbone interact. energy: -0.439 local terms energy: -113.406145 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.229 (S_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: -308.837394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.837394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.343371 (E_RNA) where: Base-Base interactions energy: -195.062 where: short stacking energy: -78.139 Base-Backbone interact. energy: -0.538 local terms energy: -113.743250 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -305.693117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.693117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.995745 (E_RNA) where: Base-Base interactions energy: -199.281 where: short stacking energy: -84.841 Base-Backbone interact. energy: 0.173 local terms energy: -106.887678 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -375.233800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.233800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.548044 (E_RNA) where: Base-Base interactions energy: -226.523 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.183 local terms energy: -148.842176 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -361.966607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.966607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.149256 (E_RNA) where: Base-Base interactions energy: -235.088 where: short stacking energy: -95.972 Base-Backbone interact. energy: -1.058 local terms energy: -126.003852 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -357.466719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.466719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.702469 (E_RNA) where: Base-Base interactions energy: -226.958 where: short stacking energy: -104.159 Base-Backbone interact. energy: 0.010 local terms energy: -130.754922 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -339.147733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.147733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.277173 (E_RNA) where: Base-Base interactions energy: -222.826 where: short stacking energy: -91.795 Base-Backbone interact. energy: 1.123 local terms energy: -117.573833 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -333.971626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.971626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.094166 (E_RNA) where: Base-Base interactions energy: -218.606 where: short stacking energy: -88.140 Base-Backbone interact. energy: -0.154 local terms energy: -115.333389 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -334.041749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.041749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.061978 (E_RNA) where: Base-Base interactions energy: -210.000 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.307 local terms energy: -123.755303 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.020 (S_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: 400 Temperature: 1.200000 Total energy: -326.989714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.989714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.073019 (E_RNA) where: Base-Base interactions energy: -219.827 where: short stacking energy: -98.475 Base-Backbone interact. energy: -0.108 local terms energy: -107.138579 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -318.095222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.095222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.277615 (E_RNA) where: Base-Base interactions energy: -196.343 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.970 local terms energy: -120.964057 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -311.849526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.849526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.328735 (E_RNA) where: Base-Base interactions energy: -201.813 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.049 local terms energy: -110.465886 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -306.771178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.771178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.835541 (E_RNA) where: Base-Base interactions energy: -204.020 where: short stacking energy: -80.595 Base-Backbone interact. energy: -0.109 local terms energy: -102.706495 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -369.591214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.591214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.629045 (E_RNA) where: Base-Base interactions energy: -235.119 where: short stacking energy: -108.146 Base-Backbone interact. energy: 0.814 local terms energy: -135.323675 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -364.281850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.281850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.663826 (E_RNA) where: Base-Base interactions energy: -225.352 where: short stacking energy: -95.296 Base-Backbone interact. energy: -1.306 local terms energy: -138.005519 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.382 (S_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: 401 Temperature: 1.000000 Total energy: -357.125588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.125588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.155829 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.717 local terms energy: -127.082592 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -354.248820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.248820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.310707 (E_RNA) where: Base-Base interactions energy: -225.045 where: short stacking energy: -97.265 Base-Backbone interact. energy: -0.228 local terms energy: -129.038056 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -334.701760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.701760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.028487 (E_RNA) where: Base-Base interactions energy: -228.626 where: short stacking energy: -94.152 Base-Backbone interact. energy: -1.005 local terms energy: -105.397361 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -334.563191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.563191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.745163 (E_RNA) where: Base-Base interactions energy: -216.456 where: short stacking energy: -87.327 Base-Backbone interact. energy: -1.247 local terms energy: -117.041599 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.182 (S_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: 401 Temperature: 1.200000 Total energy: -335.696777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.696777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.711727 (E_RNA) where: Base-Base interactions energy: -215.190 where: short stacking energy: -87.941 Base-Backbone interact. energy: 0.408 local terms energy: -120.930248 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -311.994034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.994034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.265399 (E_RNA) where: Base-Base interactions energy: -195.507 where: short stacking energy: -76.766 Base-Backbone interact. energy: -0.451 local terms energy: -116.307394 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -313.155926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.155926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.759081 (E_RNA) where: Base-Base interactions energy: -207.255 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.813 local terms energy: -105.691461 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.603 (S_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: 401 Temperature: 1.350000 Total energy: -300.199158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.199158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.397407 (E_RNA) where: Base-Base interactions energy: -194.171 where: short stacking energy: -75.320 Base-Backbone interact. energy: -0.293 local terms energy: -105.932814 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -382.301038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.301038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.332984 (E_RNA) where: Base-Base interactions energy: -233.797 where: short stacking energy: -104.684 Base-Backbone interact. energy: 0.480 local terms energy: -149.016507 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -375.535516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.535516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.014191 (E_RNA) where: Base-Base interactions energy: -236.673 where: short stacking energy: -104.469 Base-Backbone interact. energy: -0.061 local terms energy: -139.280406 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -342.805090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.805090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.868082 (E_RNA) where: Base-Base interactions energy: -214.791 where: short stacking energy: -90.925 Base-Backbone interact. energy: -1.178 local terms energy: -126.899214 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -347.625053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.625053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.012507 (E_RNA) where: Base-Base interactions energy: -232.614 where: short stacking energy: -98.695 Base-Backbone interact. energy: -0.186 local terms energy: -115.212238 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -336.657547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.657547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.926574 (E_RNA) where: Base-Base interactions energy: -212.206 where: short stacking energy: -89.726 Base-Backbone interact. energy: 1.374 local terms energy: -126.094822 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -336.845525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.845525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.996198 (E_RNA) where: Base-Base interactions energy: -210.982 where: short stacking energy: -91.169 Base-Backbone interact. energy: -0.810 local terms energy: -125.204361 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -320.429038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.429038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.605482 (E_RNA) where: Base-Base interactions energy: -210.528 where: short stacking energy: -90.281 Base-Backbone interact. energy: -0.205 local terms energy: -109.872196 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -313.101909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.101909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.191910 (E_RNA) where: Base-Base interactions energy: -198.933 where: short stacking energy: -81.616 Base-Backbone interact. energy: -0.250 local terms energy: -114.009163 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -332.300493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.300493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.395586 (E_RNA) where: Base-Base interactions energy: -221.939 where: short stacking energy: -92.232 Base-Backbone interact. energy: 1.142 local terms energy: -111.597742 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. 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: -318.418941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.418941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.647297 (E_RNA) where: Base-Base interactions energy: -200.249 where: short stacking energy: -82.324 Base-Backbone interact. energy: -0.202 local terms energy: -118.196616 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -373.455970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.455970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.713899 (E_RNA) where: Base-Base interactions energy: -237.406 where: short stacking energy: -104.670 Base-Backbone interact. energy: -0.092 local terms energy: -136.215990 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -362.082188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.082188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.271858 (E_RNA) where: Base-Base interactions energy: -234.910 where: short stacking energy: -100.327 Base-Backbone interact. energy: -0.308 local terms energy: -127.054458 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -357.895352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.895352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.007185 (E_RNA) where: Base-Base interactions energy: -227.055 where: short stacking energy: -97.929 Base-Backbone interact. energy: -1.143 local terms energy: -129.808606 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -344.410132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.410132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.879608 (E_RNA) where: Base-Base interactions energy: -219.523 where: short stacking energy: -86.993 Base-Backbone interact. energy: -0.472 local terms energy: -124.884241 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.469 (S_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: 403 Temperature: 1.100000 Total energy: -343.636825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.636825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.734238 (E_RNA) where: Base-Base interactions energy: -221.699 where: short stacking energy: -94.702 Base-Backbone interact. energy: -0.017 local terms energy: -122.018152 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -340.457868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.457868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.662826 (E_RNA) where: Base-Base interactions energy: -216.617 where: short stacking energy: -91.460 Base-Backbone interact. energy: -2.315 local terms energy: -121.730769 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -333.891685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.891685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.358467 (E_RNA) where: Base-Base interactions energy: -216.270 where: short stacking energy: -88.141 Base-Backbone interact. energy: -3.038 local terms energy: -115.050233 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -322.496530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.496530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.589174 (E_RNA) where: Base-Base interactions energy: -214.220 where: short stacking energy: -89.953 Base-Backbone interact. energy: -1.221 local terms energy: -107.148295 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.093 (S_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: 403 Temperature: 1.300000 Total energy: -300.047792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.047792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.094516 (E_RNA) where: Base-Base interactions energy: -190.138 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.213 local terms energy: -109.743514 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -299.817444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.817444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.920288 (E_RNA) where: Base-Base interactions energy: -187.186 where: short stacking energy: -77.669 Base-Backbone interact. energy: -0.479 local terms energy: -112.254400 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.103 (S_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: -366.603480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.603480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.862619 (E_RNA) where: Base-Base interactions energy: -230.944 where: short stacking energy: -101.672 Base-Backbone interact. energy: -0.845 local terms energy: -135.073690 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -363.889106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.889106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.950100 (E_RNA) where: Base-Base interactions energy: -234.387 where: short stacking energy: -105.506 Base-Backbone interact. energy: -1.371 local terms energy: -128.192518 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -361.274407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.274407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.511197 (E_RNA) where: Base-Base interactions energy: -231.302 where: short stacking energy: -98.202 Base-Backbone interact. energy: -0.301 local terms energy: -129.907973 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.237 (S_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: 404 Temperature: 1.050000 Total energy: -344.542417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.542417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.317206 (E_RNA) where: Base-Base interactions energy: -221.573 where: short stacking energy: -94.495 Base-Backbone interact. energy: -1.006 local terms energy: -122.738444 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -352.039566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.039566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.049692 (E_RNA) where: Base-Base interactions energy: -227.149 where: short stacking energy: -100.373 Base-Backbone interact. energy: 0.294 local terms energy: -125.195026 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 0.010 (S_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: 404 Temperature: 1.150000 Total energy: -330.260527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.260527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.639967 (E_RNA) where: Base-Base interactions energy: -208.113 where: short stacking energy: -87.154 Base-Backbone interact. energy: -0.663 local terms energy: -121.863666 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -331.615547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.615547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.716313 (E_RNA) where: Base-Base interactions energy: -215.040 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.182 local terms energy: -116.494590 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -311.583570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.583570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.874129 (E_RNA) where: Base-Base interactions energy: -204.026 where: short stacking energy: -81.651 Base-Backbone interact. energy: -1.650 local terms energy: -106.197738 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -312.326319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.326319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.573819 (E_RNA) where: Base-Base interactions energy: -209.481 where: short stacking energy: -82.883 Base-Backbone interact. energy: -0.182 local terms energy: -102.910821 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -299.095430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.095430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.403859 (E_RNA) where: Base-Base interactions energy: -197.611 where: short stacking energy: -74.948 Base-Backbone interact. energy: 0.078 local terms energy: -101.870938 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.308 (S_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: -372.773180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.773180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.960928 (E_RNA) where: Base-Base interactions energy: -238.609 where: short stacking energy: -106.853 Base-Backbone interact. energy: -2.282 local terms energy: -132.070361 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -359.748623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.748623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.873448 (E_RNA) where: Base-Base interactions energy: -229.156 where: short stacking energy: -102.379 Base-Backbone interact. energy: -0.020 local terms energy: -130.696867 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -348.115401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.115401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.442316 (E_RNA) where: Base-Base interactions energy: -226.712 where: short stacking energy: -95.348 Base-Backbone interact. energy: -0.400 local terms energy: -121.330451 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.327 (S_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: 405 Temperature: 1.050000 Total energy: -357.093023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.093023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.119115 (E_RNA) where: Base-Base interactions energy: -227.084 where: short stacking energy: -92.665 Base-Backbone interact. energy: -2.449 local terms energy: -127.586333 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -358.505579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.505579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.704112 (E_RNA) where: Base-Base interactions energy: -224.750 where: short stacking energy: -97.624 Base-Backbone interact. energy: -0.066 local terms energy: -133.888652 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -340.792730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.792730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.021752 (E_RNA) where: Base-Base interactions energy: -213.711 where: short stacking energy: -89.388 Base-Backbone interact. energy: -1.681 local terms energy: -125.629907 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -324.352878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.352878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.604564 (E_RNA) where: Base-Base interactions energy: -208.051 where: short stacking energy: -81.677 Base-Backbone interact. energy: -0.821 local terms energy: -115.732643 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.252 (S_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: 405 Temperature: 1.250000 Total energy: -311.846408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.846408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.989673 (E_RNA) where: Base-Base interactions energy: -212.340 where: short stacking energy: -87.168 Base-Backbone interact. energy: 0.617 local terms energy: -100.266295 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -308.896234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.896234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.026848 (E_RNA) where: Base-Base interactions energy: -202.647 where: short stacking energy: -77.665 Base-Backbone interact. energy: -0.860 local terms energy: -105.519916 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -299.187564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.187564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.403990 (E_RNA) where: Base-Base interactions energy: -192.700 where: short stacking energy: -72.704 Base-Backbone interact. energy: -0.914 local terms energy: -105.790846 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -366.449653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.449653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.527733 (E_RNA) where: Base-Base interactions energy: -226.845 where: short stacking energy: -97.323 Base-Backbone interact. energy: -1.867 local terms energy: -137.815168 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -369.891076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.891076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.157283 (E_RNA) where: Base-Base interactions energy: -234.656 where: short stacking energy: -105.533 Base-Backbone interact. energy: -0.394 local terms energy: -135.106598 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -352.459547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.459547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.759841 (E_RNA) where: Base-Base interactions energy: -225.592 where: short stacking energy: -96.756 Base-Backbone interact. energy: -0.446 local terms energy: -126.722433 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -354.585939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.585939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.769390 (E_RNA) where: Base-Base interactions energy: -221.186 where: short stacking energy: -98.570 Base-Backbone interact. energy: -0.392 local terms energy: -133.191727 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -333.606047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.606047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.784028 (E_RNA) where: Base-Base interactions energy: -217.004 where: short stacking energy: -86.067 Base-Backbone interact. energy: -0.244 local terms energy: -116.535786 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -332.503796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.503796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.797768 (E_RNA) where: Base-Base interactions energy: -213.410 where: short stacking energy: -91.521 Base-Backbone interact. energy: 2.121 local terms energy: -121.508890 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -335.265772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.265772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.333810 (E_RNA) where: Base-Base interactions energy: -213.176 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.763 local terms energy: -121.395196 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -323.537979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.537979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.780389 (E_RNA) where: Base-Base interactions energy: -215.414 where: short stacking energy: -84.981 Base-Backbone interact. energy: -0.627 local terms energy: -107.739481 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 0.242 (S_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: 406 Temperature: 1.300000 Total energy: -299.187299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.187299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.181030 (E_RNA) where: Base-Base interactions energy: -203.412 where: short stacking energy: -83.295 Base-Backbone interact. energy: 3.755 local terms energy: -100.524664 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -294.248351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.248351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.887995 (E_RNA) where: Base-Base interactions energy: -194.129 where: short stacking energy: -83.293 Base-Backbone interact. energy: -0.819 local terms energy: -99.940015 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.640 (S_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: -375.539724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.539724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.918799 (E_RNA) where: Base-Base interactions energy: -238.811 where: short stacking energy: -106.686 Base-Backbone interact. energy: -0.793 local terms energy: -136.314517 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.379 (S_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: -365.152225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.152225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.207472 (E_RNA) where: Base-Base interactions energy: -230.680 where: short stacking energy: -106.498 Base-Backbone interact. energy: -0.365 local terms energy: -134.162692 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -363.039836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.039836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.174053 (E_RNA) where: Base-Base interactions energy: -235.192 where: short stacking energy: -103.962 Base-Backbone interact. energy: -0.609 local terms energy: -127.373135 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -354.877198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.877198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.964262 (E_RNA) where: Base-Base interactions energy: -225.009 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.074 local terms energy: -129.880797 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -350.014067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.014067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.359521 (E_RNA) where: Base-Base interactions energy: -215.084 where: short stacking energy: -95.603 Base-Backbone interact. energy: -0.694 local terms energy: -134.581425 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. 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: -339.799987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.799987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.948809 (E_RNA) where: Base-Base interactions energy: -210.824 where: short stacking energy: -92.382 Base-Backbone interact. energy: -0.720 local terms energy: -128.404439 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.149 (S_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: 407 Temperature: 1.200000 Total energy: -327.708250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.708250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.835572 (E_RNA) where: Base-Base interactions energy: -215.434 where: short stacking energy: -91.677 Base-Backbone interact. energy: 0.178 local terms energy: -112.579658 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -316.602173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.602173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.915642 (E_RNA) where: Base-Base interactions energy: -208.667 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.284 local terms energy: -107.964570 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -304.731437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.731437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.390598 (E_RNA) where: Base-Base interactions energy: -200.349 where: short stacking energy: -81.384 Base-Backbone interact. energy: -0.329 local terms energy: -104.711915 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -305.830543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.830543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.893544 (E_RNA) where: Base-Base interactions energy: -197.219 where: short stacking energy: -81.698 Base-Backbone interact. energy: -1.534 local terms energy: -107.140917 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -385.306462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.306462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.418087 (E_RNA) where: Base-Base interactions energy: -239.322 where: short stacking energy: -108.605 Base-Backbone interact. energy: -2.553 local terms energy: -143.542970 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. 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: -362.129344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.129344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.862454 (E_RNA) where: Base-Base interactions energy: -229.369 where: short stacking energy: -97.967 Base-Backbone interact. energy: 0.603 local terms energy: -134.096474 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -361.360114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.360114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.407694 (E_RNA) where: Base-Base interactions energy: -236.479 where: short stacking energy: -101.091 Base-Backbone interact. energy: 0.070 local terms energy: -124.998883 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -345.539768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.539768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.758354 (E_RNA) where: Base-Base interactions energy: -223.495 where: short stacking energy: -92.657 Base-Backbone interact. energy: 0.272 local terms energy: -122.534570 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -336.032244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.032244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.032244 (E_RNA) where: Base-Base interactions energy: -218.751 where: short stacking energy: -93.462 Base-Backbone interact. energy: -0.229 local terms energy: -117.052753 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -21.518 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -341.457909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.457909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.673552 (E_RNA) where: Base-Base interactions energy: -225.147 where: short stacking energy: -95.737 Base-Backbone interact. energy: 0.165 local terms energy: -116.691671 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.216 (S_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: 408 Temperature: 1.200000 Total energy: -320.179094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.179094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.258097 (E_RNA) where: Base-Base interactions energy: -202.865 where: short stacking energy: -83.111 Base-Backbone interact. energy: -0.103 local terms energy: -117.289560 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -310.709479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.709479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.081361 (E_RNA) where: Base-Base interactions energy: -201.158 where: short stacking energy: -86.967 Base-Backbone interact. energy: -0.151 local terms energy: -109.772548 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -309.327849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.327849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.353841 (E_RNA) where: Base-Base interactions energy: -205.212 where: short stacking energy: -84.828 Base-Backbone interact. energy: 0.502 local terms energy: -104.643769 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -314.876856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.876856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.883090 (E_RNA) where: Base-Base interactions energy: -199.076 where: short stacking energy: -83.706 Base-Backbone interact. energy: 0.204 local terms energy: -116.010962 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: -380.813432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.813432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.167178 (E_RNA) where: Base-Base interactions energy: -237.170 where: short stacking energy: -106.155 Base-Backbone interact. energy: 1.161 local terms energy: -145.158434 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -367.250588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.250588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.317674 (E_RNA) where: Base-Base interactions energy: -235.722 where: short stacking energy: -101.775 Base-Backbone interact. energy: -0.031 local terms energy: -131.564761 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -355.052407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.052407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.059501 (E_RNA) where: Base-Base interactions energy: -221.744 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.183 local terms energy: -133.132749 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -345.561769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.561769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.731310 (E_RNA) where: Base-Base interactions energy: -225.093 where: short stacking energy: -95.179 Base-Backbone interact. energy: -1.158 local terms energy: -119.480326 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.170 (S_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: 409 Temperature: 1.100000 Total energy: -353.169625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.169625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.873462 (E_RNA) where: Base-Base interactions energy: -227.417 where: short stacking energy: -106.676 Base-Backbone interact. energy: -0.256 local terms energy: -126.200180 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -331.926842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.926842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.982641 (E_RNA) where: Base-Base interactions energy: -201.723 where: short stacking energy: -87.866 Base-Backbone interact. energy: -2.304 local terms energy: -127.956092 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.056 (S_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: 409 Temperature: 1.200000 Total energy: -325.566160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.566160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.819844 (E_RNA) where: Base-Base interactions energy: -211.617 where: short stacking energy: -90.408 Base-Backbone interact. energy: -1.507 local terms energy: -112.696197 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -309.073792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.073792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.187933 (E_RNA) where: Base-Base interactions energy: -195.315 where: short stacking energy: -79.672 Base-Backbone interact. energy: 0.813 local terms energy: -114.685854 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.114 (S_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: 409 Temperature: 1.300000 Total energy: -314.437154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.437154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.835387 (E_RNA) where: Base-Base interactions energy: -203.984 where: short stacking energy: -81.250 Base-Backbone interact. energy: 1.060 local terms energy: -111.911656 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -307.097919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.097919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.157774 (E_RNA) where: Base-Base interactions energy: -201.841 where: short stacking energy: -83.367 Base-Backbone interact. energy: -0.706 local terms energy: -104.611145 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.060 (S_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: 410 Temperature: 0.900000 Total energy: -365.474067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.474067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.559955 (E_RNA) where: Base-Base interactions energy: -240.869 where: short stacking energy: -108.600 Base-Backbone interact. energy: -2.133 local terms energy: -122.558354 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -355.704065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.704065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.803192 (E_RNA) where: Base-Base interactions energy: -227.690 where: short stacking energy: -98.913 Base-Backbone interact. energy: 1.252 local terms energy: -129.365457 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -361.713804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.713804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.740740 (E_RNA) where: Base-Base interactions energy: -228.175 where: short stacking energy: -101.140 Base-Backbone interact. energy: 0.111 local terms energy: -133.676055 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -343.544351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.544351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.806203 (E_RNA) where: Base-Base interactions energy: -211.176 where: short stacking energy: -88.310 Base-Backbone interact. energy: -0.898 local terms energy: -131.732277 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -335.596137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.596137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.601894 (E_RNA) where: Base-Base interactions energy: -218.462 where: short stacking energy: -87.896 Base-Backbone interact. energy: -0.283 local terms energy: -116.856813 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -343.617300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.617300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.742072 (E_RNA) where: Base-Base interactions energy: -224.284 where: short stacking energy: -96.625 Base-Backbone interact. energy: -0.530 local terms energy: -118.928266 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -331.571436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.571436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.983871 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -96.985 Base-Backbone interact. energy: -1.197 local terms energy: -110.137882 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -324.347481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.347481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.613402 (E_RNA) where: Base-Base interactions energy: -206.156 where: short stacking energy: -92.017 Base-Backbone interact. energy: -0.301 local terms energy: -118.157189 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -312.941981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.941981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.424761 (E_RNA) where: Base-Base interactions energy: -204.062 where: short stacking energy: -80.176 Base-Backbone interact. energy: -0.893 local terms energy: -108.469998 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -307.292486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.292486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.767161 (E_RNA) where: Base-Base interactions energy: -206.002 where: short stacking energy: -85.710 Base-Backbone interact. energy: -1.299 local terms energy: -100.466338 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -371.482452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.482452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.698483 (E_RNA) where: Base-Base interactions energy: -235.465 where: short stacking energy: -106.652 Base-Backbone interact. energy: -0.078 local terms energy: -136.155411 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -365.779775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.779775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.929064 (E_RNA) where: Base-Base interactions energy: -239.643 where: short stacking energy: -104.345 Base-Backbone interact. energy: 0.065 local terms energy: -126.350944 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -356.909005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.909005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.240152 (E_RNA) where: Base-Base interactions energy: -225.044 where: short stacking energy: -97.274 Base-Backbone interact. energy: -1.411 local terms energy: -130.786057 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -342.955098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.955098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.164378 (E_RNA) where: Base-Base interactions energy: -219.461 where: short stacking energy: -93.181 Base-Backbone interact. energy: -0.393 local terms energy: -123.310736 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -334.007226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.007226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.234335 (E_RNA) where: Base-Base interactions energy: -215.247 where: short stacking energy: -85.498 Base-Backbone interact. energy: -0.908 local terms energy: -118.079842 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -330.514334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.514334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.637824 (E_RNA) where: Base-Base interactions energy: -207.473 where: short stacking energy: -86.942 Base-Backbone interact. energy: -0.093 local terms energy: -123.072227 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -326.787342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.787342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.032900 (E_RNA) where: Base-Base interactions energy: -208.703 where: short stacking energy: -94.405 Base-Backbone interact. energy: 4.404 local terms energy: -122.733800 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -313.453499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.453499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.903486 (E_RNA) where: Base-Base interactions energy: -204.664 where: short stacking energy: -77.370 Base-Backbone interact. energy: -0.468 local terms energy: -108.771418 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -311.061119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.061119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.441612 (E_RNA) where: Base-Base interactions energy: -199.041 where: short stacking energy: -80.961 Base-Backbone interact. energy: -1.185 local terms energy: -111.215397 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -314.069312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.069312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.356356 (E_RNA) where: Base-Base interactions energy: -199.009 where: short stacking energy: -81.232 Base-Backbone interact. energy: 0.449 local terms energy: -115.795675 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -374.048179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.048179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.217054 (E_RNA) where: Base-Base interactions energy: -236.176 where: short stacking energy: -103.636 Base-Backbone interact. energy: 0.304 local terms energy: -138.344980 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. 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: -362.118650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.118650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.248280 (E_RNA) where: Base-Base interactions energy: -230.767 where: short stacking energy: -109.197 Base-Backbone interact. energy: -0.061 local terms energy: -131.420416 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -347.572533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.572533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.725816 (E_RNA) where: Base-Base interactions energy: -209.840 where: short stacking energy: -88.829 Base-Backbone interact. energy: -0.950 local terms energy: -136.935900 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -349.296994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.296994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.304999 (E_RNA) where: Base-Base interactions energy: -226.323 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.206 local terms energy: -122.776369 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. 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: -337.875117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.875117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.905814 (E_RNA) where: Base-Base interactions energy: -215.138 where: short stacking energy: -89.927 Base-Backbone interact. energy: -0.157 local terms energy: -122.611269 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. 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: -330.316212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.316212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.340204 (E_RNA) where: Base-Base interactions energy: -210.745 where: short stacking energy: -89.569 Base-Backbone interact. energy: -0.562 local terms energy: -119.033513 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -323.918820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.918820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.968563 (E_RNA) where: Base-Base interactions energy: -209.885 where: short stacking energy: -86.495 Base-Backbone interact. energy: 0.242 local terms energy: -114.325288 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.050 (S_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: 412 Temperature: 1.250000 Total energy: -323.357513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.357513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.547115 (E_RNA) where: Base-Base interactions energy: -207.496 where: short stacking energy: -84.369 Base-Backbone interact. energy: -0.126 local terms energy: -115.924418 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -313.837687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.837687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.018515 (E_RNA) where: Base-Base interactions energy: -205.697 where: short stacking energy: -89.533 Base-Backbone interact. energy: -0.985 local terms energy: -108.337234 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 1.181 (S_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: -307.461754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.461754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.845905 (E_RNA) where: Base-Base interactions energy: -196.504 where: short stacking energy: -78.961 Base-Backbone interact. energy: -0.488 local terms energy: -110.853465 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -372.872424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.872424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.872424 (E_RNA) where: Base-Base interactions energy: -244.475 where: short stacking energy: -107.828 Base-Backbone interact. energy: -0.464 local terms energy: -127.933386 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -30.577 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: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -363.239831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.239831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.448589 (E_RNA) where: Base-Base interactions energy: -224.783 where: short stacking energy: -93.290 Base-Backbone interact. energy: -0.625 local terms energy: -138.041402 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.209 (S_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: 413 Temperature: 1.000000 Total energy: -343.363678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.363678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.449417 (E_RNA) where: Base-Base interactions energy: -223.846 where: short stacking energy: -95.056 Base-Backbone interact. energy: -0.318 local terms energy: -119.285702 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.086 (S_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: -353.579823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.579823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.711824 (E_RNA) where: Base-Base interactions energy: -221.034 where: short stacking energy: -96.671 Base-Backbone interact. energy: -1.104 local terms energy: -131.574250 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -335.696156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.696156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.843325 (E_RNA) where: Base-Base interactions energy: -209.781 where: short stacking energy: -93.432 Base-Backbone interact. energy: -0.209 local terms energy: -125.853443 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.147 (S_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: -333.711827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.711827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.983461 (E_RNA) where: Base-Base interactions energy: -208.230 where: short stacking energy: -82.709 Base-Backbone interact. energy: -0.070 local terms energy: -125.684044 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -325.895027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.895027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.026469 (E_RNA) where: Base-Base interactions energy: -212.303 where: short stacking energy: -88.362 Base-Backbone interact. energy: 0.226 local terms energy: -113.949358 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -324.482629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.482629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.493700 (E_RNA) where: Base-Base interactions energy: -209.112 where: short stacking energy: -85.177 Base-Backbone interact. energy: -2.052 local terms energy: -113.329010 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -312.969038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.969038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.287765 (E_RNA) where: Base-Base interactions energy: -210.657 where: short stacking energy: -86.708 Base-Backbone interact. energy: 0.604 local terms energy: -103.234565 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -302.521830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.521830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.799177 (E_RNA) where: Base-Base interactions energy: -202.388 where: short stacking energy: -85.872 Base-Backbone interact. energy: -0.074 local terms energy: -100.337411 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -386.104761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.104761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.191245 (E_RNA) where: Base-Base interactions energy: -241.963 where: short stacking energy: -112.829 Base-Backbone interact. energy: 0.958 local terms energy: -145.186985 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -367.933073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.933073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.951833 (E_RNA) where: Base-Base interactions energy: -237.101 where: short stacking energy: -99.105 Base-Backbone interact. energy: -0.448 local terms energy: -130.402114 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -351.000453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.000453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.227654 (E_RNA) where: Base-Base interactions energy: -224.205 where: short stacking energy: -95.862 Base-Backbone interact. energy: -0.175 local terms energy: -126.847607 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.227 (S_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: 414 Temperature: 1.050000 Total energy: -347.573121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.573121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.655512 (E_RNA) where: Base-Base interactions energy: -225.855 where: short stacking energy: -100.584 Base-Backbone interact. energy: -0.147 local terms energy: -121.653481 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -333.834392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.834392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.069193 (E_RNA) where: Base-Base interactions energy: -217.564 where: short stacking energy: -91.740 Base-Backbone interact. energy: 2.746 local terms energy: -119.251177 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.235 (S_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: 414 Temperature: 1.150000 Total energy: -326.611805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.611805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.885898 (E_RNA) where: Base-Base interactions energy: -199.859 where: short stacking energy: -82.624 Base-Backbone interact. energy: 0.075 local terms energy: -127.101767 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -327.678887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.678887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.787852 (E_RNA) where: Base-Base interactions energy: -211.594 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.361 local terms energy: -115.832745 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.109 (S_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: 414 Temperature: 1.250000 Total energy: -319.409821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.409821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.648555 (E_RNA) where: Base-Base interactions energy: -209.232 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.563 local terms energy: -109.854055 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -315.059912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.059912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.295643 (E_RNA) where: Base-Base interactions energy: -207.352 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.218 local terms energy: -107.726122 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -309.063228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.063228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.247202 (E_RNA) where: Base-Base interactions energy: -203.132 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.397 local terms energy: -105.718046 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -376.313520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.313520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.616335 (E_RNA) where: Base-Base interactions energy: -236.717 where: short stacking energy: -102.091 Base-Backbone interact. energy: -1.673 local terms energy: -138.226283 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -364.705032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.705032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.165814 (E_RNA) where: Base-Base interactions energy: -232.072 where: short stacking energy: -101.816 Base-Backbone interact. energy: -1.098 local terms energy: -131.995923 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -343.125909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.125909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.395707 (E_RNA) where: Base-Base interactions energy: -214.546 where: short stacking energy: -90.157 Base-Backbone interact. energy: -0.064 local terms energy: -128.785367 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -351.959268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.959268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.092600 (E_RNA) where: Base-Base interactions energy: -228.125 where: short stacking energy: -97.176 Base-Backbone interact. energy: -1.138 local terms energy: -122.830125 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -324.497683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.497683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.642903 (E_RNA) where: Base-Base interactions energy: -204.593 where: short stacking energy: -79.450 Base-Backbone interact. energy: -0.733 local terms energy: -119.316230 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -335.333641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.333641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.898475 (E_RNA) where: Base-Base interactions energy: -217.849 where: short stacking energy: -97.456 Base-Backbone interact. energy: 0.856 local terms energy: -118.905194 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -323.603571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.603571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.645587 (E_RNA) where: Base-Base interactions energy: -202.370 where: short stacking energy: -85.695 Base-Backbone interact. energy: -0.334 local terms energy: -120.941479 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -316.479185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.479185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.603067 (E_RNA) where: Base-Base interactions energy: -201.109 where: short stacking energy: -81.310 Base-Backbone interact. energy: -0.136 local terms energy: -115.358166 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -311.716479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.716479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.818139 (E_RNA) where: Base-Base interactions energy: -217.322 where: short stacking energy: -94.053 Base-Backbone interact. energy: -0.552 local terms energy: -93.944235 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. 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: -311.023216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.023216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.156506 (E_RNA) where: Base-Base interactions energy: -202.873 where: short stacking energy: -81.522 Base-Backbone interact. energy: 0.041 local terms energy: -108.324403 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -373.430378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.430378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.483184 (E_RNA) where: Base-Base interactions energy: -239.482 where: short stacking energy: -105.365 Base-Backbone interact. energy: -0.259 local terms energy: -133.741923 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -371.084168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.084168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.238993 (E_RNA) where: Base-Base interactions energy: -231.710 where: short stacking energy: -104.624 Base-Backbone interact. energy: -0.743 local terms energy: -138.786141 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.155 (S_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: 416 Temperature: 1.000000 Total energy: -353.586404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.586404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.784562 (E_RNA) where: Base-Base interactions energy: -220.151 where: short stacking energy: -99.141 Base-Backbone interact. energy: -1.453 local terms energy: -132.180425 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -347.202040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.202040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.221031 (E_RNA) where: Base-Base interactions energy: -217.471 where: short stacking energy: -90.554 Base-Backbone interact. energy: -0.977 local terms energy: -128.773573 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -345.443237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.443237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.725595 (E_RNA) where: Base-Base interactions energy: -215.789 where: short stacking energy: -91.990 Base-Backbone interact. energy: -1.050 local terms energy: -128.886950 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -330.766948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.766948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.027672 (E_RNA) where: Base-Base interactions energy: -215.578 where: short stacking energy: -91.464 Base-Backbone interact. energy: -0.379 local terms energy: -115.070494 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -327.585391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.585391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.874399 (E_RNA) where: Base-Base interactions energy: -212.592 where: short stacking energy: -89.198 Base-Backbone interact. energy: -0.106 local terms energy: -115.176054 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -320.082367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.082367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.558882 (E_RNA) where: Base-Base interactions energy: -214.229 where: short stacking energy: -87.641 Base-Backbone interact. energy: -0.728 local terms energy: -105.601559 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -312.243269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.243269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.507971 (E_RNA) where: Base-Base interactions energy: -200.840 where: short stacking energy: -79.972 Base-Backbone interact. energy: -0.625 local terms energy: -111.042801 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -301.019618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.019618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.283401 (E_RNA) where: Base-Base interactions energy: -189.893 where: short stacking energy: -75.915 Base-Backbone interact. energy: 1.023 local terms energy: -112.412645 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -377.321934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.321934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.451894 (E_RNA) where: Base-Base interactions energy: -235.347 where: short stacking energy: -111.997 Base-Backbone interact. energy: -1.270 local terms energy: -140.835596 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. 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: -361.024873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.024873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.300422 (E_RNA) where: Base-Base interactions energy: -229.971 where: short stacking energy: -99.514 Base-Backbone interact. energy: 0.453 local terms energy: -131.782518 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -363.936769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.936769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.989550 (E_RNA) where: Base-Base interactions energy: -231.365 where: short stacking energy: -95.452 Base-Backbone interact. energy: -0.268 local terms energy: -132.356939 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -353.378013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.378013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.474258 (E_RNA) where: Base-Base interactions energy: -229.415 where: short stacking energy: -101.781 Base-Backbone interact. energy: -0.309 local terms energy: -123.749873 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.096 (S_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: 417 Temperature: 1.100000 Total energy: -341.283967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.283967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.435989 (E_RNA) where: Base-Base interactions energy: -218.495 where: short stacking energy: -89.841 Base-Backbone interact. energy: 0.164 local terms energy: -123.104280 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -331.782755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.782755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.925627 (E_RNA) where: Base-Base interactions energy: -213.720 where: short stacking energy: -86.332 Base-Backbone interact. energy: -0.673 local terms energy: -117.532866 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -330.311376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.311376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.321267 (E_RNA) where: Base-Base interactions energy: -212.058 where: short stacking energy: -95.579 Base-Backbone interact. energy: -0.264 local terms energy: -117.999295 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -326.500722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.500722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.671514 (E_RNA) where: Base-Base interactions energy: -211.311 where: short stacking energy: -85.877 Base-Backbone interact. energy: -0.737 local terms energy: -114.623746 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -317.721895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.721895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.101576 (E_RNA) where: Base-Base interactions energy: -217.451 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.094 local terms energy: -100.555642 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -300.365054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.365054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.890912 (E_RNA) where: Base-Base interactions energy: -192.940 where: short stacking energy: -73.480 Base-Backbone interact. energy: -1.497 local terms energy: -106.453728 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.526 (S_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: 418 Temperature: 0.900000 Total energy: -368.756138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.756138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.897869 (E_RNA) where: Base-Base interactions energy: -235.531 where: short stacking energy: -101.672 Base-Backbone interact. energy: -1.183 local terms energy: -132.183790 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -360.157984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.157984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.251289 (E_RNA) where: Base-Base interactions energy: -231.020 where: short stacking energy: -104.444 Base-Backbone interact. energy: -0.828 local terms energy: -128.402908 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.093 (S_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: 418 Temperature: 1.000000 Total energy: -363.330884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.330884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.484917 (E_RNA) where: Base-Base interactions energy: -228.991 where: short stacking energy: -104.551 Base-Backbone interact. energy: -0.806 local terms energy: -133.688003 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -343.288196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.288196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.535929 (E_RNA) where: Base-Base interactions energy: -220.906 where: short stacking energy: -92.860 Base-Backbone interact. energy: -1.130 local terms energy: -121.500050 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -348.828754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.828754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.929446 (E_RNA) where: Base-Base interactions energy: -227.591 where: short stacking energy: -99.882 Base-Backbone interact. energy: -0.069 local terms energy: -121.268591 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -325.793855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.793855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.863170 (E_RNA) where: Base-Base interactions energy: -211.939 where: short stacking energy: -80.107 Base-Backbone interact. energy: -2.038 local terms energy: -111.886575 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -323.907433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.907433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.955670 (E_RNA) where: Base-Base interactions energy: -203.708 where: short stacking energy: -85.463 Base-Backbone interact. energy: -0.213 local terms energy: -120.034010 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -317.506277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.506277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.020789 (E_RNA) where: Base-Base interactions energy: -202.543 where: short stacking energy: -77.479 Base-Backbone interact. energy: -0.364 local terms energy: -115.113399 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -318.764556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.764556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.319444 (E_RNA) where: Base-Base interactions energy: -202.001 where: short stacking energy: -84.596 Base-Backbone interact. energy: -0.487 local terms energy: -116.831252 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -290.866605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.866605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.354413 (E_RNA) where: Base-Base interactions energy: -188.979 where: short stacking energy: -74.492 Base-Backbone interact. energy: -0.632 local terms energy: -101.743087 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -360.108856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.108856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.416540 (E_RNA) where: Base-Base interactions energy: -226.756 where: short stacking energy: -105.851 Base-Backbone interact. energy: -0.616 local terms energy: -133.044510 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -377.491484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.491484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.550195 (E_RNA) where: Base-Base interactions energy: -240.420 where: short stacking energy: -103.724 Base-Backbone interact. energy: -0.087 local terms energy: -137.043886 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -345.278593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.278593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.305707 (E_RNA) where: Base-Base interactions energy: -224.400 where: short stacking energy: -93.684 Base-Backbone interact. energy: -1.121 local terms energy: -119.784491 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -347.348221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.348221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.486604 (E_RNA) where: Base-Base interactions energy: -226.375 where: short stacking energy: -103.202 Base-Backbone interact. energy: 3.046 local terms energy: -124.157837 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -345.221522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.221522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.256311 (E_RNA) where: Base-Base interactions energy: -220.036 where: short stacking energy: -91.533 Base-Backbone interact. energy: -0.573 local terms energy: -124.646805 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.035 (S_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: 419 Temperature: 1.150000 Total energy: -330.341688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.341688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.739351 (E_RNA) where: Base-Base interactions energy: -213.612 where: short stacking energy: -87.168 Base-Backbone interact. energy: -1.051 local terms energy: -116.076574 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -339.373050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.373050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.665219 (E_RNA) where: Base-Base interactions energy: -223.638 where: short stacking energy: -95.472 Base-Backbone interact. energy: -0.690 local terms energy: -115.336670 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -317.618743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.618743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.903098 (E_RNA) where: Base-Base interactions energy: -204.509 where: short stacking energy: -83.481 Base-Backbone interact. energy: -0.200 local terms energy: -113.194165 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -313.858941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.858941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.056405 (E_RNA) where: Base-Base interactions energy: -210.840 where: short stacking energy: -86.526 Base-Backbone interact. energy: -0.082 local terms energy: -103.134454 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -303.145467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.145467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.501455 (E_RNA) where: Base-Base interactions energy: -191.881 where: short stacking energy: -78.839 Base-Backbone interact. energy: -0.080 local terms energy: -111.540389 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.356 (S_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: 420 Temperature: 0.900000 Total energy: -369.041403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.041403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.323688 (E_RNA) where: Base-Base interactions energy: -235.332 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.519 local terms energy: -133.473349 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -357.668004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.668004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.738761 (E_RNA) where: Base-Base interactions energy: -225.986 where: short stacking energy: -94.216 Base-Backbone interact. energy: -0.539 local terms energy: -131.213709 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -356.128212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.128212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.408254 (E_RNA) where: Base-Base interactions energy: -221.382 where: short stacking energy: -98.927 Base-Backbone interact. energy: -1.539 local terms energy: -133.487718 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -355.788335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.788335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.968532 (E_RNA) where: Base-Base interactions energy: -220.579 where: short stacking energy: -98.519 Base-Backbone interact. energy: 0.066 local terms energy: -135.455337 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -337.698989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.698989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.804422 (E_RNA) where: Base-Base interactions energy: -224.657 where: short stacking energy: -95.582 Base-Backbone interact. energy: -0.111 local terms energy: -113.036896 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -341.372961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.372961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.788696 (E_RNA) where: Base-Base interactions energy: -208.971 where: short stacking energy: -91.114 Base-Backbone interact. energy: -1.775 local terms energy: -131.042895 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -315.902053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.902053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.146777 (E_RNA) where: Base-Base interactions energy: -209.881 where: short stacking energy: -90.480 Base-Backbone interact. energy: -0.063 local terms energy: -106.201899 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.245 (S_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: 420 Temperature: 1.250000 Total energy: -321.474130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.474130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.826917 (E_RNA) where: Base-Base interactions energy: -212.371 where: short stacking energy: -88.121 Base-Backbone interact. energy: -0.808 local terms energy: -108.647895 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.353 (S_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: 420 Temperature: 1.300000 Total energy: -319.367733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.367733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.495980 (E_RNA) where: Base-Base interactions energy: -213.986 where: short stacking energy: -95.876 Base-Backbone interact. energy: -1.162 local terms energy: -104.347283 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -318.666850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.666850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.822008 (E_RNA) where: Base-Base interactions energy: -202.835 where: short stacking energy: -83.742 Base-Backbone interact. energy: -0.143 local terms energy: -115.844584 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.155 (S_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: 421 Temperature: 0.900000 Total energy: -375.150865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.150865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.582640 (E_RNA) where: Base-Base interactions energy: -236.831 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.004 local terms energy: -138.747981 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -374.241173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.241173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.358485 (E_RNA) where: Base-Base interactions energy: -243.440 where: short stacking energy: -109.882 Base-Backbone interact. energy: -1.096 local terms energy: -129.822662 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -353.519330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.519330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.519330 (E_RNA) where: Base-Base interactions energy: -227.208 where: short stacking energy: -96.807 Base-Backbone interact. energy: -1.738 local terms energy: -124.573289 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -23.035 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -345.116381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.116381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.389948 (E_RNA) where: Base-Base interactions energy: -217.820 where: short stacking energy: -92.668 Base-Backbone interact. energy: -1.233 local terms energy: -126.337283 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -335.496818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.496818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.708892 (E_RNA) where: Base-Base interactions energy: -216.902 where: short stacking energy: -83.288 Base-Backbone interact. energy: -0.010 local terms energy: -118.797073 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -330.386019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.386019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.000016 (E_RNA) where: Base-Base interactions energy: -217.454 where: short stacking energy: -95.492 Base-Backbone interact. energy: -1.012 local terms energy: -112.533808 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -329.852394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.852394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.238982 (E_RNA) where: Base-Base interactions energy: -215.398 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.846 local terms energy: -113.994835 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -319.271540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.271540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.329574 (E_RNA) where: Base-Base interactions energy: -201.489 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.833 local terms energy: -117.007422 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.058 (S_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: 421 Temperature: 1.300000 Total energy: -325.241527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.241527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.376080 (E_RNA) where: Base-Base interactions energy: -209.700 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.486 local terms energy: -115.190090 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -304.171134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.171134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.366633 (E_RNA) where: Base-Base interactions energy: -202.743 where: short stacking energy: -77.969 Base-Backbone interact. energy: -0.331 local terms energy: -101.293244 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -367.911615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.911615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.071477 (E_RNA) where: Base-Base interactions energy: -236.117 where: short stacking energy: -105.236 Base-Backbone interact. energy: -1.296 local terms energy: -130.658800 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -358.174981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.174981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.201056 (E_RNA) where: Base-Base interactions energy: -229.181 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.860 local terms energy: -128.159996 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.026 (S_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: 422 Temperature: 1.000000 Total energy: -353.466782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.466782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.798337 (E_RNA) where: Base-Base interactions energy: -226.967 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.137 local terms energy: -126.694563 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -337.819659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.819659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.113796 (E_RNA) where: Base-Base interactions energy: -219.205 where: short stacking energy: -88.145 Base-Backbone interact. energy: -0.373 local terms energy: -118.536363 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -347.473289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.473289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.012213 (E_RNA) where: Base-Base interactions energy: -217.105 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.078 local terms energy: -130.830040 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -28.639 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -341.204801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.204801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.270833 (E_RNA) where: Base-Base interactions energy: -212.441 where: short stacking energy: -93.247 Base-Backbone interact. energy: -2.040 local terms energy: -126.789662 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -333.475050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.475050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.607571 (E_RNA) where: Base-Base interactions energy: -214.898 where: short stacking energy: -88.272 Base-Backbone interact. energy: -0.488 local terms energy: -118.222219 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.133 (S_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: 422 Temperature: 1.250000 Total energy: -314.305373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.305373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.740064 (E_RNA) where: Base-Base interactions energy: -202.596 where: short stacking energy: -79.119 Base-Backbone interact. energy: -0.590 local terms energy: -111.553648 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.435 (S_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: 422 Temperature: 1.300000 Total energy: -312.202289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.202289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.490731 (E_RNA) where: Base-Base interactions energy: -215.401 where: short stacking energy: -90.413 Base-Backbone interact. energy: 6.178 local terms energy: -103.268176 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. 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: -315.278518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.278518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.356615 (E_RNA) where: Base-Base interactions energy: -208.751 where: short stacking energy: -82.532 Base-Backbone interact. energy: -0.907 local terms energy: -105.698844 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -379.209985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.209985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.286401 (E_RNA) where: Base-Base interactions energy: -234.704 where: short stacking energy: -106.744 Base-Backbone interact. energy: -0.815 local terms energy: -143.767397 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -368.079207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.079207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.270692 (E_RNA) where: Base-Base interactions energy: -234.469 where: short stacking energy: -106.356 Base-Backbone interact. energy: -0.963 local terms energy: -132.839166 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -368.974994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.974994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.178452 (E_RNA) where: Base-Base interactions energy: -226.722 where: short stacking energy: -100.477 Base-Backbone interact. energy: -1.980 local terms energy: -140.477130 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -342.319781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.319781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.744765 (E_RNA) where: Base-Base interactions energy: -214.311 where: short stacking energy: -92.014 Base-Backbone interact. energy: -1.055 local terms energy: -127.378409 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -333.515715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.515715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.766368 (E_RNA) where: Base-Base interactions energy: -215.421 where: short stacking energy: -96.790 Base-Backbone interact. energy: -0.060 local terms energy: -118.285439 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -327.376768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.376768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.446160 (E_RNA) where: Base-Base interactions energy: -223.328 where: short stacking energy: -93.632 Base-Backbone interact. energy: -1.405 local terms energy: -102.713457 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.069 (S_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: 423 Temperature: 1.200000 Total energy: -320.764133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.764133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.925974 (E_RNA) where: Base-Base interactions energy: -203.123 where: short stacking energy: -84.224 Base-Backbone interact. energy: -0.063 local terms energy: -117.739473 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -320.982249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.982249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.345435 (E_RNA) where: Base-Base interactions energy: -207.643 where: short stacking energy: -91.620 Base-Backbone interact. energy: -0.385 local terms energy: -113.317513 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -308.430901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.430901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.623706 (E_RNA) where: Base-Base interactions energy: -198.684 where: short stacking energy: -83.707 Base-Backbone interact. energy: -0.111 local terms energy: -109.828509 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. 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: -304.169353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.169353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.535691 (E_RNA) where: Base-Base interactions energy: -193.274 where: short stacking energy: -80.994 Base-Backbone interact. energy: -0.595 local terms energy: -110.666362 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -380.657551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.657551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.702430 (E_RNA) where: Base-Base interactions energy: -241.776 where: short stacking energy: -108.418 Base-Backbone interact. energy: -1.859 local terms energy: -137.067274 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -365.558773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.558773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.854384 (E_RNA) where: Base-Base interactions energy: -226.822 where: short stacking energy: -104.136 Base-Backbone interact. energy: -1.289 local terms energy: -137.743801 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -352.472319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.472319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.768977 (E_RNA) where: Base-Base interactions energy: -228.892 where: short stacking energy: -104.651 Base-Backbone interact. energy: -1.036 local terms energy: -122.841108 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -342.445086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.445086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.673090 (E_RNA) where: Base-Base interactions energy: -220.335 where: short stacking energy: -93.738 Base-Backbone interact. energy: -0.215 local terms energy: -122.123447 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -335.774579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.774579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.068656 (E_RNA) where: Base-Base interactions energy: -216.923 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.153 local terms energy: -118.992472 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -338.372880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.372880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.862105 (E_RNA) where: Base-Base interactions energy: -212.049 where: short stacking energy: -91.836 Base-Backbone interact. energy: -0.258 local terms energy: -126.555291 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.489 (S_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: 424 Temperature: 1.200000 Total energy: -331.375182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.375182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.589581 (E_RNA) where: Base-Base interactions energy: -211.769 where: short stacking energy: -90.059 Base-Backbone interact. energy: -0.748 local terms energy: -119.073174 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -318.983059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.983059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.399415 (E_RNA) where: Base-Base interactions energy: -199.600 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.913 local terms energy: -118.886264 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -310.979078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.979078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.155920 (E_RNA) where: Base-Base interactions energy: -200.628 where: short stacking energy: -78.821 Base-Backbone interact. energy: -0.632 local terms energy: -109.895529 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -291.837587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.837587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.950527 (E_RNA) where: Base-Base interactions energy: -192.184 where: short stacking energy: -72.112 Base-Backbone interact. energy: -0.402 local terms energy: -99.364716 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -367.835655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.835655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.366559 (E_RNA) where: Base-Base interactions energy: -236.511 where: short stacking energy: -101.490 Base-Backbone interact. energy: -1.447 local terms energy: -130.408063 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.531 (S_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: 425 Temperature: 0.950000 Total energy: -363.923502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.923502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.023948 (E_RNA) where: Base-Base interactions energy: -226.670 where: short stacking energy: -98.926 Base-Backbone interact. energy: -2.601 local terms energy: -134.752807 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -356.574339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.574339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.791145 (E_RNA) where: Base-Base interactions energy: -224.765 where: short stacking energy: -100.397 Base-Backbone interact. energy: -0.052 local terms energy: -131.974470 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -340.401731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.401731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.539986 (E_RNA) where: Base-Base interactions energy: -225.041 where: short stacking energy: -94.909 Base-Backbone interact. energy: -1.679 local terms energy: -113.820219 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -331.247193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.247193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.933537 (E_RNA) where: Base-Base interactions energy: -221.442 where: short stacking energy: -97.394 Base-Backbone interact. energy: -0.605 local terms energy: -109.886621 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -334.761611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.761611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.859551 (E_RNA) where: Base-Base interactions energy: -216.204 where: short stacking energy: -95.802 Base-Backbone interact. energy: -0.957 local terms energy: -117.698673 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -319.117577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.117577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.580999 (E_RNA) where: Base-Base interactions energy: -201.734 where: short stacking energy: -75.929 Base-Backbone interact. energy: -0.267 local terms energy: -118.580067 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -312.511480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.511480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.582675 (E_RNA) where: Base-Base interactions energy: -204.490 where: short stacking energy: -79.226 Base-Backbone interact. energy: 1.036 local terms energy: -109.129113 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -314.726170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.726170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.278096 (E_RNA) where: Base-Base interactions energy: -212.190 where: short stacking energy: -86.222 Base-Backbone interact. energy: -0.673 local terms energy: -102.415098 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. 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: -315.982769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.982769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.146655 (E_RNA) where: Base-Base interactions energy: -204.370 where: short stacking energy: -85.744 Base-Backbone interact. energy: -0.038 local terms energy: -111.738439 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -373.077422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.077422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.419160 (E_RNA) where: Base-Base interactions energy: -235.879 where: short stacking energy: -96.742 Base-Backbone interact. energy: -1.841 local terms energy: -135.699453 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -360.189503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.189503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.457878 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -104.665 Base-Backbone interact. energy: 1.112 local terms energy: -131.611320 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -360.049809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.049809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.080121 (E_RNA) where: Base-Base interactions energy: -235.571 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.669 local terms energy: -123.840090 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -350.353459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.353459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.387212 (E_RNA) where: Base-Base interactions energy: -227.373 where: short stacking energy: -97.568 Base-Backbone interact. energy: -0.125 local terms energy: -122.889614 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.034 (S_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: 426 Temperature: 1.100000 Total energy: -353.804192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.804192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.893226 (E_RNA) where: Base-Base interactions energy: -228.336 where: short stacking energy: -101.652 Base-Backbone interact. energy: -0.404 local terms energy: -125.153146 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. 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: -338.629940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.629940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.732391 (E_RNA) where: Base-Base interactions energy: -212.608 where: short stacking energy: -92.486 Base-Backbone interact. energy: -0.091 local terms energy: -126.032925 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -321.998287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.998287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.123813 (E_RNA) where: Base-Base interactions energy: -213.526 where: short stacking energy: -86.822 Base-Backbone interact. energy: -0.837 local terms energy: -107.761101 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -318.871782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.871782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.150795 (E_RNA) where: Base-Base interactions energy: -200.957 where: short stacking energy: -81.948 Base-Backbone interact. energy: -0.223 local terms energy: -117.970579 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -309.387146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.387146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.414729 (E_RNA) where: Base-Base interactions energy: -198.064 where: short stacking energy: -80.698 Base-Backbone interact. energy: 0.268 local terms energy: -111.618484 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.028 (S_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: 426 Temperature: 1.350000 Total energy: -298.097999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.097999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.221691 (E_RNA) where: Base-Base interactions energy: -187.924 where: short stacking energy: -70.874 Base-Backbone interact. energy: -0.236 local terms energy: -110.062567 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -364.706870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.706870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.972938 (E_RNA) where: Base-Base interactions energy: -227.808 where: short stacking energy: -88.957 Base-Backbone interact. energy: -1.068 local terms energy: -136.097160 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.266 (S_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: 427 Temperature: 0.950000 Total energy: -352.047965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.047965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.359802 (E_RNA) where: Base-Base interactions energy: -219.259 where: short stacking energy: -96.885 Base-Backbone interact. energy: -0.441 local terms energy: -132.660099 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -351.775822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.775822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.884457 (E_RNA) where: Base-Base interactions energy: -225.475 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.149 local terms energy: -126.259891 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -339.713511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.713511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.822045 (E_RNA) where: Base-Base interactions energy: -215.292 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.638 local terms energy: -123.892648 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.109 (S_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: 427 Temperature: 1.100000 Total energy: -345.498909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.498909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.807955 (E_RNA) where: Base-Base interactions energy: -231.341 where: short stacking energy: -103.900 Base-Backbone interact. energy: -2.808 local terms energy: -111.658102 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -338.002956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.002956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.019368 (E_RNA) where: Base-Base interactions energy: -220.702 where: short stacking energy: -95.713 Base-Backbone interact. energy: -0.270 local terms energy: -117.047607 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -319.245507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.245507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.759778 (E_RNA) where: Base-Base interactions energy: -201.492 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.439 local terms energy: -117.828596 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -318.890048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.890048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.240161 (E_RNA) where: Base-Base interactions energy: -195.904 where: short stacking energy: -83.894 Base-Backbone interact. energy: 0.420 local terms energy: -123.756172 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -312.805813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.805813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.881838 (E_RNA) where: Base-Base interactions energy: -202.307 where: short stacking energy: -86.098 Base-Backbone interact. energy: -0.031 local terms energy: -110.544543 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.076 (S_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: 427 Temperature: 1.350000 Total energy: -300.796563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.796563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.070177 (E_RNA) where: Base-Base interactions energy: -208.647 where: short stacking energy: -80.505 Base-Backbone interact. energy: -0.984 local terms energy: -91.438745 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -349.968214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.968214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.044942 (E_RNA) where: Base-Base interactions energy: -226.621 where: short stacking energy: -97.013 Base-Backbone interact. energy: -0.118 local terms energy: -123.305441 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.077 (S_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: 428 Temperature: 0.950000 Total energy: -353.066574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.066574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.156289 (E_RNA) where: Base-Base interactions energy: -226.271 where: short stacking energy: -91.840 Base-Backbone interact. energy: 0.407 local terms energy: -127.292854 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -353.956358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.956358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.072646 (E_RNA) where: Base-Base interactions energy: -234.499 where: short stacking energy: -95.728 Base-Backbone interact. energy: -2.201 local terms energy: -117.372341 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -351.784165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.784165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.204095 (E_RNA) where: Base-Base interactions energy: -223.365 where: short stacking energy: -102.074 Base-Backbone interact. energy: -0.057 local terms energy: -128.782802 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -339.406261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.406261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.545959 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -92.570 Base-Backbone interact. energy: -0.486 local terms energy: -120.424156 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -339.594632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.594632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.614453 (E_RNA) where: Base-Base interactions energy: -225.917 where: short stacking energy: -93.077 Base-Backbone interact. energy: -1.279 local terms energy: -112.418892 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.020 (S_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: 428 Temperature: 1.200000 Total energy: -317.274187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.274187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.307987 (E_RNA) where: Base-Base interactions energy: -214.026 where: short stacking energy: -88.539 Base-Backbone interact. energy: 0.472 local terms energy: -103.753374 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -312.715976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.715976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.771898 (E_RNA) where: Base-Base interactions energy: -201.659 where: short stacking energy: -74.848 Base-Backbone interact. energy: 0.627 local terms energy: -111.740036 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.056 (S_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: -320.978310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.978310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.163963 (E_RNA) where: Base-Base interactions energy: -211.566 where: short stacking energy: -88.337 Base-Backbone interact. energy: -1.250 local terms energy: -108.347885 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -299.093825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.093825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.326475 (E_RNA) where: Base-Base interactions energy: -188.204 where: short stacking energy: -79.452 Base-Backbone interact. energy: -0.486 local terms energy: -110.636988 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.233 (S_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: 429 Temperature: 0.900000 Total energy: -366.844485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.844485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.926287 (E_RNA) where: Base-Base interactions energy: -230.725 where: short stacking energy: -104.061 Base-Backbone interact. energy: 0.336 local terms energy: -136.537634 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.082 (S_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: 429 Temperature: 0.950000 Total energy: -354.442226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.442226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.523417 (E_RNA) where: Base-Base interactions energy: -223.844 where: short stacking energy: -101.731 Base-Backbone interact. energy: -1.555 local terms energy: -129.125210 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -364.978709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.978709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.221693 (E_RNA) where: Base-Base interactions energy: -231.868 where: short stacking energy: -101.714 Base-Backbone interact. energy: -1.594 local terms energy: -131.759203 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -350.467353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.467353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.562980 (E_RNA) where: Base-Base interactions energy: -227.815 where: short stacking energy: -93.331 Base-Backbone interact. energy: -0.634 local terms energy: -122.114506 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.096 (S_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: 429 Temperature: 1.100000 Total energy: -334.656483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.656483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.718375 (E_RNA) where: Base-Base interactions energy: -219.187 where: short stacking energy: -83.293 Base-Backbone interact. energy: -0.162 local terms energy: -115.369651 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -334.200804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.200804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.806264 (E_RNA) where: Base-Base interactions energy: -218.038 where: short stacking energy: -90.436 Base-Backbone interact. energy: 0.795 local terms energy: -117.563261 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -325.410472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.410472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.568942 (E_RNA) where: Base-Base interactions energy: -214.675 where: short stacking energy: -91.131 Base-Backbone interact. energy: -0.135 local terms energy: -110.758900 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. 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: -313.308530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.308530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.407424 (E_RNA) where: Base-Base interactions energy: -208.138 where: short stacking energy: -81.963 Base-Backbone interact. energy: -0.544 local terms energy: -104.725420 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -313.385745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.385745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.503766 (E_RNA) where: Base-Base interactions energy: -203.301 where: short stacking energy: -82.954 Base-Backbone interact. energy: -0.881 local terms energy: -109.321206 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -298.316831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.316831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.723961 (E_RNA) where: Base-Base interactions energy: -201.583 where: short stacking energy: -82.660 Base-Backbone interact. energy: -0.310 local terms energy: -96.830791 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.407 (S_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: 430 Temperature: 0.900000 Total energy: -368.518716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.518716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.688415 (E_RNA) where: Base-Base interactions energy: -237.369 where: short stacking energy: -99.953 Base-Backbone interact. energy: -0.404 local terms energy: -130.915445 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 0.170 (S_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: 430 Temperature: 0.950000 Total energy: -368.822188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.822188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.861021 (E_RNA) where: Base-Base interactions energy: -231.256 where: short stacking energy: -101.295 Base-Backbone interact. energy: -0.002 local terms energy: -137.603010 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -355.457931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.457931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.478879 (E_RNA) where: Base-Base interactions energy: -230.484 where: short stacking energy: -96.239 Base-Backbone interact. energy: -0.588 local terms energy: -124.406791 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -346.767357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.767357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.148126 (E_RNA) where: Base-Base interactions energy: -223.662 where: short stacking energy: -102.325 Base-Backbone interact. energy: -1.250 local terms energy: -122.236312 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.381 (S_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: 430 Temperature: 1.100000 Total energy: -332.317518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.317518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.915733 (E_RNA) where: Base-Base interactions energy: -220.598 where: short stacking energy: -98.765 Base-Backbone interact. energy: 2.166 local terms energy: -114.483619 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -328.157235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.157235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.384195 (E_RNA) where: Base-Base interactions energy: -199.201 where: short stacking energy: -80.925 Base-Backbone interact. energy: 0.005 local terms energy: -129.188023 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -335.065855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.065855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.241089 (E_RNA) where: Base-Base interactions energy: -217.348 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.913 local terms energy: -116.979994 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -328.746316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.746316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.832902 (E_RNA) where: Base-Base interactions energy: -210.769 where: short stacking energy: -87.745 Base-Backbone interact. energy: -0.657 local terms energy: -117.406041 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -314.248566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.248566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.461833 (E_RNA) where: Base-Base interactions energy: -202.970 where: short stacking energy: -84.475 Base-Backbone interact. energy: -0.526 local terms energy: -110.965762 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -296.545344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.545344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.826183 (E_RNA) where: Base-Base interactions energy: -203.117 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.475 local terms energy: -93.234591 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.281 (S_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: 431 Temperature: 0.900000 Total energy: -377.505844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.505844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.737381 (E_RNA) where: Base-Base interactions energy: -236.301 where: short stacking energy: -107.321 Base-Backbone interact. energy: -0.074 local terms energy: -141.362593 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -373.278178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.278178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.375508 (E_RNA) where: Base-Base interactions energy: -239.462 where: short stacking energy: -110.173 Base-Backbone interact. energy: -1.351 local terms energy: -132.562582 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -352.009631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.009631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.079146 (E_RNA) where: Base-Base interactions energy: -225.254 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.829 local terms energy: -125.996423 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.070 (S_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: 431 Temperature: 1.050000 Total energy: -347.063599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.063599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.379077 (E_RNA) where: Base-Base interactions energy: -220.072 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.012 local terms energy: -127.295694 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -342.371184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.371184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.751311 (E_RNA) where: Base-Base interactions energy: -216.722 where: short stacking energy: -92.701 Base-Backbone interact. energy: -0.234 local terms energy: -125.795054 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -344.582666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.582666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.681530 (E_RNA) where: Base-Base interactions energy: -215.498 where: short stacking energy: -90.050 Base-Backbone interact. energy: -1.224 local terms energy: -127.959110 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -321.855820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.855820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.058963 (E_RNA) where: Base-Base interactions energy: -220.460 where: short stacking energy: -88.817 Base-Backbone interact. energy: -0.106 local terms energy: -101.493315 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -316.309449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.309449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.600486 (E_RNA) where: Base-Base interactions energy: -204.058 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.338 local terms energy: -112.203954 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -310.355614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.355614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.735907 (E_RNA) where: Base-Base interactions energy: -200.288 where: short stacking energy: -83.033 Base-Backbone interact. energy: -1.730 local terms energy: -108.718446 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -310.457227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.457227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.457227 (E_RNA) where: Base-Base interactions energy: -205.194 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.124 local terms energy: -105.138695 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -23.183 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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -371.853650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.853650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.872801 (E_RNA) where: Base-Base interactions energy: -234.463 where: short stacking energy: -101.083 Base-Backbone interact. energy: -0.311 local terms energy: -137.099198 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -354.797145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.797145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.860023 (E_RNA) where: Base-Base interactions energy: -225.058 where: short stacking energy: -97.029 Base-Backbone interact. energy: -0.072 local terms energy: -129.729788 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -351.470047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.470047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.566225 (E_RNA) where: Base-Base interactions energy: -225.815 where: short stacking energy: -96.669 Base-Backbone interact. energy: 0.009 local terms energy: -125.759780 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.096 (S_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: 432 Temperature: 1.050000 Total energy: -344.573885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.573885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.024976 (E_RNA) where: Base-Base interactions energy: -216.345 where: short stacking energy: -86.740 Base-Backbone interact. energy: -0.193 local terms energy: -128.486949 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -350.737428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.737428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.232801 (E_RNA) where: Base-Base interactions energy: -228.867 where: short stacking energy: -106.149 Base-Backbone interact. energy: 0.262 local terms energy: -122.627492 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -324.693698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.693698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.801911 (E_RNA) where: Base-Base interactions energy: -220.332 where: short stacking energy: -79.660 Base-Backbone interact. energy: -1.229 local terms energy: -103.240301 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.108 (S_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: 432 Temperature: 1.200000 Total energy: -322.791364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.791364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.951030 (E_RNA) where: Base-Base interactions energy: -203.948 where: short stacking energy: -81.689 Base-Backbone interact. energy: -0.423 local terms energy: -118.580392 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -323.125073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.125073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.279687 (E_RNA) where: Base-Base interactions energy: -211.312 where: short stacking energy: -84.307 Base-Backbone interact. energy: -1.199 local terms energy: -110.768845 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -312.611562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.611562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.709616 (E_RNA) where: Base-Base interactions energy: -207.138 where: short stacking energy: -80.604 Base-Backbone interact. energy: -0.021 local terms energy: -105.550517 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -302.272715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.272715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.952488 (E_RNA) where: Base-Base interactions energy: -192.022 where: short stacking energy: -80.117 Base-Backbone interact. energy: -0.056 local terms energy: -110.875028 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -372.912325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.912325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.924597 (E_RNA) where: Base-Base interactions energy: -238.966 where: short stacking energy: -108.247 Base-Backbone interact. energy: -0.084 local terms energy: -133.874609 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -362.058526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.058526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.492331 (E_RNA) where: Base-Base interactions energy: -229.922 where: short stacking energy: -106.150 Base-Backbone interact. energy: -0.850 local terms energy: -131.720451 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -357.180587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.180587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.316988 (E_RNA) where: Base-Base interactions energy: -228.107 where: short stacking energy: -96.177 Base-Backbone interact. energy: -0.237 local terms energy: -128.972721 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -344.811730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.811730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.861290 (E_RNA) where: Base-Base interactions energy: -216.982 where: short stacking energy: -95.256 Base-Backbone interact. energy: -0.070 local terms energy: -127.809242 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.050 (S_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: 433 Temperature: 1.100000 Total energy: -347.052708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.052708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.157151 (E_RNA) where: Base-Base interactions energy: -228.767 where: short stacking energy: -102.529 Base-Backbone interact. energy: -1.485 local terms energy: -116.905432 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.104 (S_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: 433 Temperature: 1.150000 Total energy: -338.765436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.765436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.964554 (E_RNA) where: Base-Base interactions energy: -221.896 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.109 local terms energy: -116.959531 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -318.226722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.226722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.256995 (E_RNA) where: Base-Base interactions energy: -211.641 where: short stacking energy: -87.380 Base-Backbone interact. energy: -0.111 local terms energy: -106.504420 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -315.438376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.438376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.587980 (E_RNA) where: Base-Base interactions energy: -214.698 where: short stacking energy: -84.717 Base-Backbone interact. energy: -0.053 local terms energy: -100.836683 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -316.185844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.185844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.351058 (E_RNA) where: Base-Base interactions energy: -201.482 where: short stacking energy: -83.037 Base-Backbone interact. energy: -0.186 local terms energy: -114.682301 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -303.043492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.043492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.426373 (E_RNA) where: Base-Base interactions energy: -194.680 where: short stacking energy: -76.230 Base-Backbone interact. energy: 1.078 local terms energy: -109.824796 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -376.060847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.060847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.124374 (E_RNA) where: Base-Base interactions energy: -238.011 where: short stacking energy: -105.149 Base-Backbone interact. energy: -0.330 local terms energy: -137.783494 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -364.273052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.273052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.283164 (E_RNA) where: Base-Base interactions energy: -228.622 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.669 local terms energy: -134.992432 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -356.726926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.726926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.038637 (E_RNA) where: Base-Base interactions energy: -226.804 where: short stacking energy: -96.683 Base-Backbone interact. energy: -1.434 local terms energy: -128.801192 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -353.325304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.325304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.351669 (E_RNA) where: Base-Base interactions energy: -217.354 where: short stacking energy: -91.628 Base-Backbone interact. energy: -1.568 local terms energy: -134.430309 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.026 (S_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: 434 Temperature: 1.100000 Total energy: -354.015222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.015222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.320111 (E_RNA) where: Base-Base interactions energy: -224.209 where: short stacking energy: -98.067 Base-Backbone interact. energy: -0.243 local terms energy: -129.867563 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -335.693713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.693713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.058427 (E_RNA) where: Base-Base interactions energy: -214.474 where: short stacking energy: -94.040 Base-Backbone interact. energy: -0.249 local terms energy: -121.336004 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -328.638378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.638378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.241137 (E_RNA) where: Base-Base interactions energy: -215.153 where: short stacking energy: -92.517 Base-Backbone interact. energy: -0.059 local terms energy: -114.029346 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.603 (S_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: 434 Temperature: 1.250000 Total energy: -331.051256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.051256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.200135 (E_RNA) where: Base-Base interactions energy: -216.817 where: short stacking energy: -89.042 Base-Backbone interact. energy: -0.563 local terms energy: -113.820245 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -305.846375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.846375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.173443 (E_RNA) where: Base-Base interactions energy: -204.876 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.919 local terms energy: -100.378304 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -313.633887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.633887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.698906 (E_RNA) where: Base-Base interactions energy: -200.019 where: short stacking energy: -85.399 Base-Backbone interact. energy: -0.224 local terms energy: -113.455950 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.065 (S_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: 435 Temperature: 0.900000 Total energy: -366.692287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.692287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.840328 (E_RNA) where: Base-Base interactions energy: -233.242 where: short stacking energy: -99.073 Base-Backbone interact. energy: -1.854 local terms energy: -131.744785 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -362.101932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.101932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.129349 (E_RNA) where: Base-Base interactions energy: -224.909 where: short stacking energy: -102.541 Base-Backbone interact. energy: -0.723 local terms energy: -136.497265 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.027 (S_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: 435 Temperature: 1.000000 Total energy: -360.799401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.799401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.956479 (E_RNA) where: Base-Base interactions energy: -225.521 where: short stacking energy: -99.516 Base-Backbone interact. energy: -0.785 local terms energy: -134.650661 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -348.597829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.597829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.785775 (E_RNA) where: Base-Base interactions energy: -216.138 where: short stacking energy: -86.813 Base-Backbone interact. energy: 0.543 local terms energy: -133.190066 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -339.297014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.297014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.647378 (E_RNA) where: Base-Base interactions energy: -215.065 where: short stacking energy: -89.011 Base-Backbone interact. energy: -1.344 local terms energy: -123.238422 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.350 (S_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: 435 Temperature: 1.150000 Total energy: -331.760250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.760250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.933659 (E_RNA) where: Base-Base interactions energy: -210.908 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.594 local terms energy: -120.431122 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -327.041824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.041824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.506744 (E_RNA) where: Base-Base interactions energy: -212.272 where: short stacking energy: -85.212 Base-Backbone interact. energy: -0.060 local terms energy: -115.174756 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -319.533334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.533334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.866298 (E_RNA) where: Base-Base interactions energy: -205.695 where: short stacking energy: -94.560 Base-Backbone interact. energy: 0.271 local terms energy: -114.441799 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -308.734716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.734716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.051369 (E_RNA) where: Base-Base interactions energy: -200.707 where: short stacking energy: -83.536 Base-Backbone interact. energy: 0.060 local terms energy: -108.405043 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.317 (S_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: 435 Temperature: 1.350000 Total energy: -311.355924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.355924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.515512 (E_RNA) where: Base-Base interactions energy: -200.361 where: short stacking energy: -76.895 Base-Backbone interact. energy: -1.360 local terms energy: -109.794411 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -370.078612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.078612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.152532 (E_RNA) where: Base-Base interactions energy: -231.817 where: short stacking energy: -103.769 Base-Backbone interact. energy: -1.290 local terms energy: -137.045509 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -373.304553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.304553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.556580 (E_RNA) where: Base-Base interactions energy: -241.651 where: short stacking energy: -113.660 Base-Backbone interact. energy: -1.060 local terms energy: -130.846044 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 0.252 (S_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: 436 Temperature: 1.000000 Total energy: -359.781315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.781315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.967184 (E_RNA) where: Base-Base interactions energy: -231.363 where: short stacking energy: -102.183 Base-Backbone interact. energy: -0.922 local terms energy: -127.682129 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -343.942255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.942255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.038666 (E_RNA) where: Base-Base interactions energy: -212.412 where: short stacking energy: -87.694 Base-Backbone interact. energy: -1.374 local terms energy: -130.252284 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -336.908445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.908445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.995383 (E_RNA) where: Base-Base interactions energy: -207.058 where: short stacking energy: -85.932 Base-Backbone interact. energy: -0.335 local terms energy: -129.602353 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -340.700738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.700738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.047576 (E_RNA) where: Base-Base interactions energy: -224.747 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.140 local terms energy: -116.160087 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -334.433192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.433192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.687832 (E_RNA) where: Base-Base interactions energy: -216.008 where: short stacking energy: -91.695 Base-Backbone interact. energy: -0.384 local terms energy: -118.296297 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -321.419794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.419794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.562884 (E_RNA) where: Base-Base interactions energy: -200.173 where: short stacking energy: -77.920 Base-Backbone interact. energy: -0.377 local terms energy: -121.012588 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -323.535868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.535868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.760406 (E_RNA) where: Base-Base interactions energy: -214.253 where: short stacking energy: -82.670 Base-Backbone interact. energy: -2.014 local terms energy: -107.493784 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.225 (S_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: 436 Temperature: 1.350000 Total energy: -298.427272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.427272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.086889 (E_RNA) where: Base-Base interactions energy: -195.265 where: short stacking energy: -78.582 Base-Backbone interact. energy: -0.068 local terms energy: -103.754776 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -369.479275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.479275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.551474 (E_RNA) where: Base-Base interactions energy: -235.980 where: short stacking energy: -107.804 Base-Backbone interact. energy: -0.453 local terms energy: -133.117696 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -366.945136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.945136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.316225 (E_RNA) where: Base-Base interactions energy: -233.963 where: short stacking energy: -102.642 Base-Backbone interact. energy: -1.662 local terms energy: -131.691671 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.371 (S_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: 437 Temperature: 1.000000 Total energy: -362.391757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.391757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.598888 (E_RNA) where: Base-Base interactions energy: -231.844 where: short stacking energy: -94.708 Base-Backbone interact. energy: -0.800 local terms energy: -129.954409 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -346.642588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.642588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.691282 (E_RNA) where: Base-Base interactions energy: -215.308 where: short stacking energy: -94.997 Base-Backbone interact. energy: 1.912 local terms energy: -133.294459 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -331.808956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.808956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.852466 (E_RNA) where: Base-Base interactions energy: -215.061 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.899 local terms energy: -115.891661 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -326.921325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.921325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.042910 (E_RNA) where: Base-Base interactions energy: -218.692 where: short stacking energy: -92.670 Base-Backbone interact. energy: 1.773 local terms energy: -110.124286 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -331.005517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.005517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.178791 (E_RNA) where: Base-Base interactions energy: -213.697 where: short stacking energy: -94.087 Base-Backbone interact. energy: -0.336 local terms energy: -117.146079 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.173 (S_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: 437 Temperature: 1.250000 Total energy: -320.599251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.599251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.829805 (E_RNA) where: Base-Base interactions energy: -207.543 where: short stacking energy: -88.506 Base-Backbone interact. energy: -0.157 local terms energy: -113.129658 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -309.265647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.265647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.420511 (E_RNA) where: Base-Base interactions energy: -207.661 where: short stacking energy: -85.078 Base-Backbone interact. energy: 2.537 local terms energy: -104.297191 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -312.177476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.177476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.399055 (E_RNA) where: Base-Base interactions energy: -190.244 where: short stacking energy: -82.113 Base-Backbone interact. energy: -0.394 local terms energy: -121.760737 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -369.774835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.774835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.425564 (E_RNA) where: Base-Base interactions energy: -229.497 where: short stacking energy: -104.577 Base-Backbone interact. energy: -0.953 local terms energy: -139.975883 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -362.204856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.204856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.295331 (E_RNA) where: Base-Base interactions energy: -232.233 where: short stacking energy: -101.447 Base-Backbone interact. energy: -0.680 local terms energy: -129.382850 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -356.688932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.688932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.899955 (E_RNA) where: Base-Base interactions energy: -230.200 where: short stacking energy: -96.056 Base-Backbone interact. energy: -0.628 local terms energy: -126.072239 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.211 (S_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: 438 Temperature: 1.050000 Total energy: -338.912205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.912205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.934945 (E_RNA) where: Base-Base interactions energy: -221.442 where: short stacking energy: -89.917 Base-Backbone interact. energy: -0.852 local terms energy: -116.640600 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -337.780068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.780068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.980652 (E_RNA) where: Base-Base interactions energy: -207.806 where: short stacking energy: -87.784 Base-Backbone interact. energy: -0.102 local terms energy: -130.073083 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 0.201 (S_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: 438 Temperature: 1.150000 Total energy: -333.666395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.666395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.012605 (E_RNA) where: Base-Base interactions energy: -217.498 where: short stacking energy: -85.427 Base-Backbone interact. energy: 2.686 local terms energy: -119.200637 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.346 (S_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: 438 Temperature: 1.200000 Total energy: -328.549276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.549276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.952849 (E_RNA) where: Base-Base interactions energy: -216.707 where: short stacking energy: -91.533 Base-Backbone interact. energy: 2.292 local terms energy: -114.538548 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -326.236058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.236058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.305058 (E_RNA) where: Base-Base interactions energy: -211.241 where: short stacking energy: -84.462 Base-Backbone interact. energy: -1.111 local terms energy: -113.953750 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.069 (S_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: 438 Temperature: 1.300000 Total energy: -315.271256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.271256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.695622 (E_RNA) where: Base-Base interactions energy: -204.197 where: short stacking energy: -91.073 Base-Backbone interact. energy: -0.700 local terms energy: -110.798456 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.424 (S_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: 438 Temperature: 1.350000 Total energy: -313.184958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.184958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.359647 (E_RNA) where: Base-Base interactions energy: -201.676 where: short stacking energy: -83.618 Base-Backbone interact. energy: 0.388 local terms energy: -112.071849 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -377.175047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.175047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.235661 (E_RNA) where: Base-Base interactions energy: -234.966 where: short stacking energy: -106.687 Base-Backbone interact. energy: -0.004 local terms energy: -142.265846 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.061 (S_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: 439 Temperature: 0.950000 Total energy: -370.433535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.433535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.510559 (E_RNA) where: Base-Base interactions energy: -230.898 where: short stacking energy: -98.589 Base-Backbone interact. energy: -0.744 local terms energy: -138.869004 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -354.223462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.223462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.628263 (E_RNA) where: Base-Base interactions energy: -224.587 where: short stacking energy: -107.339 Base-Backbone interact. energy: -0.436 local terms energy: -129.605463 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -348.560771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.560771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.676011 (E_RNA) where: Base-Base interactions energy: -222.257 where: short stacking energy: -88.658 Base-Backbone interact. energy: -1.808 local terms energy: -124.611006 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -331.780932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.780932 (E_RNA) where: Base-Base interactions energy: -213.169 where: short stacking energy: -86.176 Base-Backbone interact. energy: -0.572 local terms energy: -118.039611 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -23.245 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: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -332.268221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.268221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.286789 (E_RNA) where: Base-Base interactions energy: -210.037 where: short stacking energy: -88.993 Base-Backbone interact. energy: -1.430 local terms energy: -120.820249 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -322.751925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.751925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.029718 (E_RNA) where: Base-Base interactions energy: -216.106 where: short stacking energy: -91.523 Base-Backbone interact. energy: -1.683 local terms energy: -105.240336 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -316.516489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.516489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.856230 (E_RNA) where: Base-Base interactions energy: -199.510 where: short stacking energy: -78.866 Base-Backbone interact. energy: -0.406 local terms energy: -116.939873 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -314.715887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.715887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.944340 (E_RNA) where: Base-Base interactions energy: -205.834 where: short stacking energy: -83.113 Base-Backbone interact. energy: -1.084 local terms energy: -108.026449 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.228 (S_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: 439 Temperature: 1.350000 Total energy: -302.536384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.536384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.919320 (E_RNA) where: Base-Base interactions energy: -195.735 where: short stacking energy: -86.751 Base-Backbone interact. energy: -0.757 local terms energy: -106.426858 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -371.846185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.846185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.000016 (E_RNA) where: Base-Base interactions energy: -232.158 where: short stacking energy: -97.826 Base-Backbone interact. energy: -1.169 local terms energy: -138.673555 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -365.678776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.678776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.794502 (E_RNA) where: Base-Base interactions energy: -227.078 where: short stacking energy: -96.503 Base-Backbone interact. energy: -1.024 local terms energy: -137.692279 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -363.890776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.890776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.222574 (E_RNA) where: Base-Base interactions energy: -236.608 where: short stacking energy: -97.290 Base-Backbone interact. energy: -1.490 local terms energy: -126.124634 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -350.891179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.891179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.976301 (E_RNA) where: Base-Base interactions energy: -225.789 where: short stacking energy: -104.745 Base-Backbone interact. energy: -1.917 local terms energy: -123.270609 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -351.936860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.936860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.158144 (E_RNA) where: Base-Base interactions energy: -228.738 where: short stacking energy: -100.675 Base-Backbone interact. energy: -0.157 local terms energy: -123.263140 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -326.516261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.516261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.629510 (E_RNA) where: Base-Base interactions energy: -207.925 where: short stacking energy: -85.961 Base-Backbone interact. energy: 0.602 local terms energy: -119.306924 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -329.705615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.705615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.789526 (E_RNA) where: Base-Base interactions energy: -211.594 where: short stacking energy: -88.476 Base-Backbone interact. energy: 0.135 local terms energy: -118.330247 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -319.789856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.789856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.039260 (E_RNA) where: Base-Base interactions energy: -191.129 where: short stacking energy: -74.124 Base-Backbone interact. energy: -0.738 local terms energy: -128.171832 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -336.479301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.479301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.697972 (E_RNA) where: Base-Base interactions energy: -215.871 where: short stacking energy: -89.269 Base-Backbone interact. energy: -0.017 local terms energy: -120.810586 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.219 (S_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: 440 Temperature: 1.350000 Total energy: -312.184589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.184589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.549897 (E_RNA) where: Base-Base interactions energy: -195.626 where: short stacking energy: -81.631 Base-Backbone interact. energy: 0.275 local terms energy: -117.198577 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.365 (S_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: 441 Temperature: 0.900000 Total energy: -365.885222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.885222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.936743 (E_RNA) where: Base-Base interactions energy: -231.209 where: short stacking energy: -100.011 Base-Backbone interact. energy: -1.498 local terms energy: -133.230110 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.052 (S_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: 441 Temperature: 0.950000 Total energy: -354.480711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.480711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.574374 (E_RNA) where: Base-Base interactions energy: -232.225 where: short stacking energy: -100.934 Base-Backbone interact. energy: -0.821 local terms energy: -121.528344 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -347.402673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.402673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.602472 (E_RNA) where: Base-Base interactions energy: -220.379 where: short stacking energy: -97.689 Base-Backbone interact. energy: 0.007 local terms energy: -127.230984 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.200 (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: 441 Temperature: 1.050000 Total energy: -344.287284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.287284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.695431 (E_RNA) where: Base-Base interactions energy: -215.324 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.076 local terms energy: -129.295344 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.408 (S_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: 441 Temperature: 1.100000 Total energy: -347.957677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.957677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.026368 (E_RNA) where: Base-Base interactions energy: -227.059 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.163 local terms energy: -120.803889 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -335.348055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.348055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.529629 (E_RNA) where: Base-Base interactions energy: -214.121 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.483 local terms energy: -120.925295 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.182 (S_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: 441 Temperature: 1.200000 Total energy: -324.491264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.491264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.670211 (E_RNA) where: Base-Base interactions energy: -214.883 where: short stacking energy: -86.727 Base-Backbone interact. energy: -0.508 local terms energy: -109.278776 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -313.131919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.131919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.582954 (E_RNA) where: Base-Base interactions energy: -201.233 where: short stacking energy: -89.793 Base-Backbone interact. energy: -0.330 local terms energy: -112.020489 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.451 (S_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: 441 Temperature: 1.300000 Total energy: -317.616474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.616474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.897464 (E_RNA) where: Base-Base interactions energy: -206.750 where: short stacking energy: -84.621 Base-Backbone interact. energy: 0.434 local terms energy: -111.581079 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -303.760407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.760407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.584970 (E_RNA) where: Base-Base interactions energy: -198.792 where: short stacking energy: -78.153 Base-Backbone interact. energy: -2.427 local terms energy: -103.365802 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -373.984557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.984557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.037427 (E_RNA) where: Base-Base interactions energy: -238.014 where: short stacking energy: -106.453 Base-Backbone interact. energy: -1.264 local terms energy: -134.758772 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -369.352194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.352194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.416612 (E_RNA) where: Base-Base interactions energy: -231.665 where: short stacking energy: -101.033 Base-Backbone interact. energy: 0.175 local terms energy: -137.926254 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -360.182157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.182157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.231096 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.219 local terms energy: -128.597247 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.049 (S_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: 442 Temperature: 1.050000 Total energy: -346.430245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.430245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.987541 (E_RNA) where: Base-Base interactions energy: -223.133 where: short stacking energy: -93.663 Base-Backbone interact. energy: -1.269 local terms energy: -122.586039 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -349.692036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.692036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.875721 (E_RNA) where: Base-Base interactions energy: -225.887 where: short stacking energy: -96.624 Base-Backbone interact. energy: -0.408 local terms energy: -123.580999 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -328.102210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.102210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.223669 (E_RNA) where: Base-Base interactions energy: -220.042 where: short stacking energy: -91.845 Base-Backbone interact. energy: -0.963 local terms energy: -107.218867 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -338.768068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.768068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.011886 (E_RNA) where: Base-Base interactions energy: -217.317 where: short stacking energy: -88.002 Base-Backbone interact. energy: -0.431 local terms energy: -121.264278 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -313.133532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.133532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.409324 (E_RNA) where: Base-Base interactions energy: -193.957 where: short stacking energy: -74.998 Base-Backbone interact. energy: -0.211 local terms energy: -119.241937 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -310.304692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.304692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.528820 (E_RNA) where: Base-Base interactions energy: -197.953 where: short stacking energy: -78.803 Base-Backbone interact. energy: -0.724 local terms energy: -111.851591 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -304.890981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.890981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.086157 (E_RNA) where: Base-Base interactions energy: -204.895 where: short stacking energy: -82.038 Base-Backbone interact. energy: -1.825 local terms energy: -98.366180 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -14.168 Dist. restrs. and SS energy: 0.195 (S_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: 443 Temperature: 0.900000 Total energy: -379.698019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.698019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.843465 (E_RNA) where: Base-Base interactions energy: -243.299 where: short stacking energy: -106.907 Base-Backbone interact. energy: -0.164 local terms energy: -136.380102 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -360.491837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.491837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.821456 (E_RNA) where: Base-Base interactions energy: -225.922 where: short stacking energy: -94.542 Base-Backbone interact. energy: 0.629 local terms energy: -135.528158 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -360.387293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.387293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.561286 (E_RNA) where: Base-Base interactions energy: -226.840 where: short stacking energy: -98.322 Base-Backbone interact. energy: 0.625 local terms energy: -134.346037 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.174 (S_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: 443 Temperature: 1.050000 Total energy: -337.040462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.040462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.521528 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -88.944 Base-Backbone interact. energy: 0.790 local terms energy: -125.662007 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.481 (S_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: 443 Temperature: 1.100000 Total energy: -343.208667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.208667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.370075 (E_RNA) where: Base-Base interactions energy: -229.970 where: short stacking energy: -104.219 Base-Backbone interact. energy: -0.446 local terms energy: -112.954509 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -336.499556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.499556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.892588 (E_RNA) where: Base-Base interactions energy: -219.329 where: short stacking energy: -92.485 Base-Backbone interact. energy: 0.611 local terms energy: -118.174843 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.393 (S_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: 443 Temperature: 1.200000 Total energy: -322.827813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.827813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.411464 (E_RNA) where: Base-Base interactions energy: -210.030 where: short stacking energy: -89.906 Base-Backbone interact. energy: -0.137 local terms energy: -113.244852 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.584 (S_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: 443 Temperature: 1.250000 Total energy: -311.298262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.298262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.669867 (E_RNA) where: Base-Base interactions energy: -199.676 where: short stacking energy: -81.996 Base-Backbone interact. energy: -0.034 local terms energy: -111.959857 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -316.496636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.496636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.836627 (E_RNA) where: Base-Base interactions energy: -208.176 where: short stacking energy: -83.092 Base-Backbone interact. energy: -0.993 local terms energy: -107.668538 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -294.585359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.585359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.151728 (E_RNA) where: Base-Base interactions energy: -193.165 where: short stacking energy: -77.517 Base-Backbone interact. energy: -0.271 local terms energy: -101.715073 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -369.528044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.528044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.621699 (E_RNA) where: Base-Base interactions energy: -240.102 where: short stacking energy: -105.846 Base-Backbone interact. energy: -0.434 local terms energy: -129.086275 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -370.750574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.750574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.832885 (E_RNA) where: Base-Base interactions energy: -232.148 where: short stacking energy: -101.740 Base-Backbone interact. energy: -2.293 local terms energy: -136.391786 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -365.699829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.699829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.895577 (E_RNA) where: Base-Base interactions energy: -226.377 where: short stacking energy: -104.699 Base-Backbone interact. energy: -1.007 local terms energy: -138.512203 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -355.578344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.578344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.848643 (E_RNA) where: Base-Base interactions energy: -221.317 where: short stacking energy: -94.207 Base-Backbone interact. energy: -2.046 local terms energy: -132.485227 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -332.343746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.343746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.359291 (E_RNA) where: Base-Base interactions energy: -224.178 where: short stacking energy: -90.450 Base-Backbone interact. energy: 0.093 local terms energy: -108.274283 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.016 (S_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: 444 Temperature: 1.150000 Total energy: -327.711302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.711302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.711375 (E_RNA) where: Base-Base interactions energy: -213.711 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.329 local terms energy: -113.672146 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -25.080 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: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -317.646732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.646732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.099649 (E_RNA) where: Base-Base interactions energy: -204.351 where: short stacking energy: -82.166 Base-Backbone interact. energy: -0.370 local terms energy: -113.377819 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -322.535829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.535829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.361064 (E_RNA) where: Base-Base interactions energy: -206.340 where: short stacking energy: -86.347 Base-Backbone interact. energy: -1.421 local terms energy: -115.600125 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -314.426762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.426762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.670111 (E_RNA) where: Base-Base interactions energy: -212.179 where: short stacking energy: -80.012 Base-Backbone interact. energy: -0.363 local terms energy: -102.128015 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -311.526931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.526931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.849351 (E_RNA) where: Base-Base interactions energy: -209.640 where: short stacking energy: -85.999 Base-Backbone interact. energy: 1.280 local terms energy: -103.490009 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -378.777330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.777330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.909128 (E_RNA) where: Base-Base interactions energy: -248.003 where: short stacking energy: -109.721 Base-Backbone interact. energy: -0.245 local terms energy: -130.661190 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -368.324818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.324818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.359021 (E_RNA) where: Base-Base interactions energy: -235.761 where: short stacking energy: -109.930 Base-Backbone interact. energy: -1.100 local terms energy: -131.498410 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -365.253276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.253276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.432810 (E_RNA) where: Base-Base interactions energy: -236.986 where: short stacking energy: -99.490 Base-Backbone interact. energy: 3.199 local terms energy: -131.646066 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.180 (S_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: 445 Temperature: 1.050000 Total energy: -342.172399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.172399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.413153 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -96.283 Base-Backbone interact. energy: -0.956 local terms energy: -119.297618 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.241 (S_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: 445 Temperature: 1.100000 Total energy: -357.806953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.806953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.909442 (E_RNA) where: Base-Base interactions energy: -232.814 where: short stacking energy: -102.507 Base-Backbone interact. energy: -0.666 local terms energy: -124.429857 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.102 (S_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: 445 Temperature: 1.150000 Total energy: -339.337671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.337671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.435888 (E_RNA) where: Base-Base interactions energy: -223.658 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.703 local terms energy: -115.074458 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.098 (S_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: -324.156114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.156114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.360322 (E_RNA) where: Base-Base interactions energy: -210.990 where: short stacking energy: -90.686 Base-Backbone interact. energy: -0.640 local terms energy: -112.730628 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -315.220494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.220494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.511227 (E_RNA) where: Base-Base interactions energy: -208.946 where: short stacking energy: -86.035 Base-Backbone interact. energy: -0.149 local terms energy: -106.416114 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -317.252573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.252573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.556996 (E_RNA) where: Base-Base interactions energy: -207.471 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.138 local terms energy: -109.947864 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -303.607538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.607538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.972081 (E_RNA) where: Base-Base interactions energy: -199.517 where: short stacking energy: -82.050 Base-Backbone interact. energy: -0.248 local terms energy: -104.207345 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.365 (S_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: 446 Temperature: 0.900000 Total energy: -371.979404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.979404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.159710 (E_RNA) where: Base-Base interactions energy: -233.299 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.927 local terms energy: -137.933605 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.180 (S_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: 446 Temperature: 0.950000 Total energy: -380.770110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.770110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.804941 (E_RNA) where: Base-Base interactions energy: -251.646 where: short stacking energy: -114.172 Base-Backbone interact. energy: -0.728 local terms energy: -128.430690 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -342.542450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.542450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.700082 (E_RNA) where: Base-Base interactions energy: -218.502 where: short stacking energy: -89.354 Base-Backbone interact. energy: -0.602 local terms energy: -123.596210 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -348.792774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.792774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.952252 (E_RNA) where: Base-Base interactions energy: -226.769 where: short stacking energy: -100.597 Base-Backbone interact. energy: -0.956 local terms energy: -121.227562 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 0.159 (S_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: 446 Temperature: 1.100000 Total energy: -351.423111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.423111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.653863 (E_RNA) where: Base-Base interactions energy: -220.455 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.507 local terms energy: -130.692009 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.231 (S_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: 446 Temperature: 1.150000 Total energy: -334.261089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.261089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.535684 (E_RNA) where: Base-Base interactions energy: -219.128 where: short stacking energy: -94.490 Base-Backbone interact. energy: -0.074 local terms energy: -115.333521 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -320.703273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.703273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.896831 (E_RNA) where: Base-Base interactions energy: -211.834 where: short stacking energy: -94.692 Base-Backbone interact. energy: -0.210 local terms energy: -108.852384 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.194 (S_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: -321.283668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.283668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.458162 (E_RNA) where: Base-Base interactions energy: -207.438 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.641 local terms energy: -113.378767 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -311.007369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.007369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.427149 (E_RNA) where: Base-Base interactions energy: -203.524 where: short stacking energy: -86.964 Base-Backbone interact. energy: -0.415 local terms energy: -107.488407 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.420 (S_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: -302.577902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.577902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.877841 (E_RNA) where: Base-Base interactions energy: -199.186 where: short stacking energy: -81.494 Base-Backbone interact. energy: -0.583 local terms energy: -103.108561 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -378.060232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.060232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.397107 (E_RNA) where: Base-Base interactions energy: -237.010 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.010 local terms energy: -141.377538 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -357.579953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.579953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.951985 (E_RNA) where: Base-Base interactions energy: -225.629 where: short stacking energy: -97.604 Base-Backbone interact. energy: -0.201 local terms energy: -132.122345 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -362.327257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.327257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.483172 (E_RNA) where: Base-Base interactions energy: -243.502 where: short stacking energy: -104.469 Base-Backbone interact. energy: -1.576 local terms energy: -117.405323 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -358.932706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.932706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.156240 (E_RNA) where: Base-Base interactions energy: -223.572 where: short stacking energy: -99.241 Base-Backbone interact. energy: 0.692 local terms energy: -136.276371 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -327.592492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.592492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.736470 (E_RNA) where: Base-Base interactions energy: -212.294 where: short stacking energy: -90.690 Base-Backbone interact. energy: -0.496 local terms energy: -114.946241 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -326.864935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.864935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.989155 (E_RNA) where: Base-Base interactions energy: -211.231 where: short stacking energy: -87.562 Base-Backbone interact. energy: -0.617 local terms energy: -115.141820 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -314.156087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.156087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.239458 (E_RNA) where: Base-Base interactions energy: -205.998 where: short stacking energy: -77.425 Base-Backbone interact. energy: -0.765 local terms energy: -107.476938 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -312.266473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.266473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.410862 (E_RNA) where: Base-Base interactions energy: -206.271 where: short stacking energy: -85.863 Base-Backbone interact. energy: -0.632 local terms energy: -105.508004 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -314.048264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.048264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.296132 (E_RNA) where: Base-Base interactions energy: -209.106 where: short stacking energy: -84.522 Base-Backbone interact. energy: -0.227 local terms energy: -104.963195 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -302.865009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.865009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.272924 (E_RNA) where: Base-Base interactions energy: -201.099 where: short stacking energy: -82.927 Base-Backbone interact. energy: -1.509 local terms energy: -100.665202 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -360.491005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.491005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.499489 (E_RNA) where: Base-Base interactions energy: -231.082 where: short stacking energy: -102.035 Base-Backbone interact. energy: -0.608 local terms energy: -128.810154 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -367.467609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.467609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.822530 (E_RNA) where: Base-Base interactions energy: -237.922 where: short stacking energy: -102.109 Base-Backbone interact. energy: -1.135 local terms energy: -128.765929 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -349.688422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.688422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.784727 (E_RNA) where: Base-Base interactions energy: -220.836 where: short stacking energy: -89.800 Base-Backbone interact. energy: -0.389 local terms energy: -128.559659 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.096 (S_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: 448 Temperature: 1.050000 Total energy: -345.309231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.309231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.779640 (E_RNA) where: Base-Base interactions energy: -229.752 where: short stacking energy: -96.041 Base-Backbone interact. energy: -1.091 local terms energy: -114.935914 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.470 (S_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: 448 Temperature: 1.100000 Total energy: -334.309857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.309857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.367735 (E_RNA) where: Base-Base interactions energy: -225.258 where: short stacking energy: -95.084 Base-Backbone interact. energy: 0.916 local terms energy: -110.025677 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 0.058 (S_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: 448 Temperature: 1.150000 Total energy: -328.013148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.013148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.549056 (E_RNA) where: Base-Base interactions energy: -214.342 where: short stacking energy: -91.826 Base-Backbone interact. energy: -0.129 local terms energy: -114.078041 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -328.388113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.388113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.544212 (E_RNA) where: Base-Base interactions energy: -213.356 where: short stacking energy: -91.214 Base-Backbone interact. energy: -0.238 local terms energy: -114.949883 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -321.814549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.814549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.165661 (E_RNA) where: Base-Base interactions energy: -213.102 where: short stacking energy: -94.728 Base-Backbone interact. energy: -0.375 local terms energy: -108.689170 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.351 (S_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: 448 Temperature: 1.300000 Total energy: -307.478506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.478506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.560924 (E_RNA) where: Base-Base interactions energy: -201.384 where: short stacking energy: -77.772 Base-Backbone interact. energy: -0.369 local terms energy: -105.807595 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.082 (S_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: 448 Temperature: 1.350000 Total energy: -292.546785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.546785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.725988 (E_RNA) where: Base-Base interactions energy: -188.265 where: short stacking energy: -75.473 Base-Backbone interact. energy: -0.188 local terms energy: -104.273170 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -370.661572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.661572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.985887 (E_RNA) where: Base-Base interactions energy: -238.291 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.903 local terms energy: -131.791964 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -362.698834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.698834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.987102 (E_RNA) where: Base-Base interactions energy: -222.265 where: short stacking energy: -90.443 Base-Backbone interact. energy: -1.076 local terms energy: -139.646494 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -350.731159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.731159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.771754 (E_RNA) where: Base-Base interactions energy: -227.593 where: short stacking energy: -88.168 Base-Backbone interact. energy: -0.027 local terms energy: -123.151894 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -345.977140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.977140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.107584 (E_RNA) where: Base-Base interactions energy: -223.908 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.084 local terms energy: -122.116161 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -335.535540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.535540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.749399 (E_RNA) where: Base-Base interactions energy: -217.851 where: short stacking energy: -88.893 Base-Backbone interact. energy: -1.605 local terms energy: -116.293886 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -334.075012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.075012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.221283 (E_RNA) where: Base-Base interactions energy: -221.394 where: short stacking energy: -90.501 Base-Backbone interact. energy: -0.121 local terms energy: -112.706971 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.146 (S_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: 449 Temperature: 1.200000 Total energy: -333.798333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.798333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.163138 (E_RNA) where: Base-Base interactions energy: -217.389 where: short stacking energy: -90.084 Base-Backbone interact. energy: -0.152 local terms energy: -116.621662 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -329.232742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.232742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.612303 (E_RNA) where: Base-Base interactions energy: -210.533 where: short stacking energy: -89.103 Base-Backbone interact. energy: -2.019 local terms energy: -117.060344 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.380 (S_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: 449 Temperature: 1.300000 Total energy: -310.539658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.539658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.968251 (E_RNA) where: Base-Base interactions energy: -203.880 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.402 local terms energy: -106.686743 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -306.293929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.293929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.660415 (E_RNA) where: Base-Base interactions energy: -203.471 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.407 local terms energy: -102.782683 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -382.583752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.583752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.637906 (E_RNA) where: Base-Base interactions energy: -252.709 where: short stacking energy: -115.855 Base-Backbone interact. energy: -0.784 local terms energy: -129.144546 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -369.397373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.397373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.407938 (E_RNA) where: Base-Base interactions energy: -229.561 where: short stacking energy: -95.129 Base-Backbone interact. energy: -0.453 local terms energy: -139.393875 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -351.810002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.810002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.874034 (E_RNA) where: Base-Base interactions energy: -215.510 where: short stacking energy: -87.516 Base-Backbone interact. energy: -1.484 local terms energy: -134.879332 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.064 (S_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: 450 Temperature: 1.050000 Total energy: -343.216440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.216440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.343223 (E_RNA) where: Base-Base interactions energy: -221.940 where: short stacking energy: -90.612 Base-Backbone interact. energy: -0.379 local terms energy: -121.024094 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -335.736024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.736024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.989042 (E_RNA) where: Base-Base interactions energy: -216.669 where: short stacking energy: -89.510 Base-Backbone interact. energy: -0.116 local terms energy: -119.204523 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -327.328356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.328356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.438097 (E_RNA) where: Base-Base interactions energy: -204.924 where: short stacking energy: -89.742 Base-Backbone interact. energy: -1.097 local terms energy: -121.416607 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -319.139355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.139355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.165347 (E_RNA) where: Base-Base interactions energy: -210.003 where: short stacking energy: -91.917 Base-Backbone interact. energy: 0.334 local terms energy: -109.496391 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -323.449910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.449910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.866408 (E_RNA) where: Base-Base interactions energy: -208.850 where: short stacking energy: -89.090 Base-Backbone interact. energy: -0.322 local terms energy: -114.694016 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -315.799194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.799194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.310601 (E_RNA) where: Base-Base interactions energy: -217.796 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.250 local terms energy: -98.264559 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -316.846089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.846089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.940221 (E_RNA) where: Base-Base interactions energy: -199.640 where: short stacking energy: -76.721 Base-Backbone interact. energy: -0.066 local terms energy: -117.233657 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. 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: -366.881249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.881249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.975808 (E_RNA) where: Base-Base interactions energy: -232.802 where: short stacking energy: -100.329 Base-Backbone interact. energy: -0.324 local terms energy: -133.849907 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -367.199721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.199721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.302259 (E_RNA) where: Base-Base interactions energy: -230.973 where: short stacking energy: -100.550 Base-Backbone interact. energy: -0.671 local terms energy: -135.658903 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.103 (S_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: 451 Temperature: 1.000000 Total energy: -358.240131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.240131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.711632 (E_RNA) where: Base-Base interactions energy: -226.151 where: short stacking energy: -100.604 Base-Backbone interact. energy: -1.774 local terms energy: -130.786761 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.472 (S_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: 451 Temperature: 1.050000 Total energy: -354.801065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.801065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.116530 (E_RNA) where: Base-Base interactions energy: -228.867 where: short stacking energy: -100.832 Base-Backbone interact. energy: -0.298 local terms energy: -125.951762 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.315 (S_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: 451 Temperature: 1.100000 Total energy: -345.520333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.520333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.946477 (E_RNA) where: Base-Base interactions energy: -212.922 where: short stacking energy: -94.105 Base-Backbone interact. energy: -0.677 local terms energy: -132.348309 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -323.436373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.436373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.618591 (E_RNA) where: Base-Base interactions energy: -199.341 where: short stacking energy: -79.450 Base-Backbone interact. energy: -0.370 local terms energy: -123.907642 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.182 (S_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: 451 Temperature: 1.200000 Total energy: -340.699899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.699899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.106467 (E_RNA) where: Base-Base interactions energy: -217.216 where: short stacking energy: -93.004 Base-Backbone interact. energy: -0.372 local terms energy: -123.518354 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -327.460824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.460824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.752510 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -81.956 Base-Backbone interact. energy: -0.511 local terms energy: -126.636221 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -317.316273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.316273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.364966 (E_RNA) where: Base-Base interactions energy: -199.628 where: short stacking energy: -81.459 Base-Backbone interact. energy: -0.225 local terms energy: -117.512006 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.049 (S_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: 451 Temperature: 1.350000 Total energy: -293.109440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.109440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.238939 (E_RNA) where: Base-Base interactions energy: -194.288 where: short stacking energy: -76.855 Base-Backbone interact. energy: -0.390 local terms energy: -98.561226 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -387.334241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.334241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.405149 (E_RNA) where: Base-Base interactions energy: -251.405 where: short stacking energy: -110.200 Base-Backbone interact. energy: -2.130 local terms energy: -133.869730 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -367.485430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.485430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.621027 (E_RNA) where: Base-Base interactions energy: -231.312 where: short stacking energy: -101.910 Base-Backbone interact. energy: -1.246 local terms energy: -135.062571 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.136 (S_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: 452 Temperature: 1.000000 Total energy: -370.327366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.327366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.806254 (E_RNA) where: Base-Base interactions energy: -233.464 where: short stacking energy: -102.556 Base-Backbone interact. energy: 0.474 local terms energy: -137.816009 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -359.797481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.797481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.951449 (E_RNA) where: Base-Base interactions energy: -231.883 where: short stacking energy: -101.441 Base-Backbone interact. energy: -0.348 local terms energy: -127.721146 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -347.512834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.512834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.591995 (E_RNA) where: Base-Base interactions energy: -214.922 where: short stacking energy: -89.934 Base-Backbone interact. energy: -1.813 local terms energy: -130.857328 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -345.902471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.902471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.133535 (E_RNA) where: Base-Base interactions energy: -219.401 where: short stacking energy: -89.875 Base-Backbone interact. energy: 0.971 local terms energy: -127.703699 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -337.340254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.340254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.543852 (E_RNA) where: Base-Base interactions energy: -219.953 where: short stacking energy: -90.655 Base-Backbone interact. energy: -0.018 local terms energy: -117.573454 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -314.487002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.487002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.560086 (E_RNA) where: Base-Base interactions energy: -213.630 where: short stacking energy: -90.634 Base-Backbone interact. energy: -0.316 local terms energy: -100.614573 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.073 (S_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: 452 Temperature: 1.300000 Total energy: -316.999220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.999220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.742364 (E_RNA) where: Base-Base interactions energy: -205.348 where: short stacking energy: -93.033 Base-Backbone interact. energy: -0.245 local terms energy: -112.149099 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.743 (S_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: 452 Temperature: 1.350000 Total energy: -302.122976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.122976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.399335 (E_RNA) where: Base-Base interactions energy: -205.836 where: short stacking energy: -86.469 Base-Backbone interact. energy: -0.449 local terms energy: -96.114321 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -363.718439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.718439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.826145 (E_RNA) where: Base-Base interactions energy: -231.650 where: short stacking energy: -105.849 Base-Backbone interact. energy: -0.007 local terms energy: -132.169037 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.108 (S_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: 453 Temperature: 0.950000 Total energy: -376.825342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.825342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.314441 (E_RNA) where: Base-Base interactions energy: -236.866 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.145 local terms energy: -140.303996 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -350.469338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.469338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.634085 (E_RNA) where: Base-Base interactions energy: -227.521 where: short stacking energy: -103.357 Base-Backbone interact. energy: 1.396 local terms energy: -124.509806 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 0.165 (S_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: 453 Temperature: 1.050000 Total energy: -344.211666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.211666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.216059 (E_RNA) where: Base-Base interactions energy: -227.631 where: short stacking energy: -94.550 Base-Backbone interact. energy: 0.244 local terms energy: -116.829355 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.004 (S_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: 453 Temperature: 1.100000 Total energy: -338.999981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.999981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.369586 (E_RNA) where: Base-Base interactions energy: -208.643 where: short stacking energy: -92.846 Base-Backbone interact. energy: -0.276 local terms energy: -130.450520 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.370 (S_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: 453 Temperature: 1.150000 Total energy: -327.135133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.135133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.427151 (E_RNA) where: Base-Base interactions energy: -216.482 where: short stacking energy: -92.701 Base-Backbone interact. energy: 1.234 local terms energy: -112.179058 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -321.561029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.561029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.739491 (E_RNA) where: Base-Base interactions energy: -208.694 where: short stacking energy: -80.430 Base-Backbone interact. energy: -0.810 local terms energy: -112.235713 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -309.145350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.145350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.826408 (E_RNA) where: Base-Base interactions energy: -194.167 where: short stacking energy: -80.088 Base-Backbone interact. energy: -0.034 local terms energy: -115.625415 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.681 (S_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: 453 Temperature: 1.300000 Total energy: -309.530549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.530549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.765344 (E_RNA) where: Base-Base interactions energy: -196.897 where: short stacking energy: -90.457 Base-Backbone interact. energy: -1.450 local terms energy: -111.418135 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -305.168161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.168161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.523021 (E_RNA) where: Base-Base interactions energy: -189.692 where: short stacking energy: -74.096 Base-Backbone interact. energy: -0.276 local terms energy: -115.555357 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -367.885563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.885563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.367532 (E_RNA) where: Base-Base interactions energy: -233.188 where: short stacking energy: -102.798 Base-Backbone interact. energy: -0.272 local terms energy: -134.907565 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -368.813742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.813742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.012233 (E_RNA) where: Base-Base interactions energy: -235.400 where: short stacking energy: -106.325 Base-Backbone interact. energy: -1.656 local terms energy: -131.956465 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -366.767534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.767534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.976914 (E_RNA) where: Base-Base interactions energy: -232.603 where: short stacking energy: -106.597 Base-Backbone interact. energy: -1.151 local terms energy: -133.223401 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -337.462765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.462765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.576801 (E_RNA) where: Base-Base interactions energy: -219.648 where: short stacking energy: -91.022 Base-Backbone interact. energy: -1.110 local terms energy: -116.818080 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.114 (S_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: 454 Temperature: 1.100000 Total energy: -342.604571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.604571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.784153 (E_RNA) where: Base-Base interactions energy: -219.147 where: short stacking energy: -96.055 Base-Backbone interact. energy: -2.005 local terms energy: -121.632227 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -341.093498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.093498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.217740 (E_RNA) where: Base-Base interactions energy: -224.116 where: short stacking energy: -97.172 Base-Backbone interact. energy: 0.006 local terms energy: -117.107455 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -337.050037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.050037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.340017 (E_RNA) where: Base-Base interactions energy: -208.126 where: short stacking energy: -87.606 Base-Backbone interact. energy: -0.092 local terms energy: -129.122017 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -321.641368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.641368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.176733 (E_RNA) where: Base-Base interactions energy: -218.061 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.099 local terms energy: -104.016921 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -302.066679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.066679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.208014 (E_RNA) where: Base-Base interactions energy: -201.528 where: short stacking energy: -84.316 Base-Backbone interact. energy: -0.851 local terms energy: -99.828543 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.141 (S_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: 454 Temperature: 1.350000 Total energy: -310.998058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.998058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.468074 (E_RNA) where: Base-Base interactions energy: -205.630 where: short stacking energy: -85.981 Base-Backbone interact. energy: 0.275 local terms energy: -106.113775 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -372.635462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.635462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.829330 (E_RNA) where: Base-Base interactions energy: -234.889 where: short stacking energy: -103.594 Base-Backbone interact. energy: -0.715 local terms energy: -137.225814 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -362.633338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.633338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.820895 (E_RNA) where: Base-Base interactions energy: -235.479 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.812 local terms energy: -126.529297 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -354.179584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.179584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.279629 (E_RNA) where: Base-Base interactions energy: -236.146 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.527 local terms energy: -117.606397 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -342.684205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.684205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.887112 (E_RNA) where: Base-Base interactions energy: -214.731 where: short stacking energy: -91.885 Base-Backbone interact. energy: -0.733 local terms energy: -127.423237 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -343.458348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.458348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.538476 (E_RNA) where: Base-Base interactions energy: -213.844 where: short stacking energy: -94.696 Base-Backbone interact. energy: -0.172 local terms energy: -129.522218 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -335.432561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.432561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.801961 (E_RNA) where: Base-Base interactions energy: -221.704 where: short stacking energy: -85.616 Base-Backbone interact. energy: -0.504 local terms energy: -113.593950 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -331.466435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.466435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.639428 (E_RNA) where: Base-Base interactions energy: -221.380 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.628 local terms energy: -109.631797 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.173 (S_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: 455 Temperature: 1.250000 Total energy: -319.376230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.376230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.738918 (E_RNA) where: Base-Base interactions energy: -204.875 where: short stacking energy: -89.230 Base-Backbone interact. energy: 0.124 local terms energy: -114.987332 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -308.386107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.386107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.272316 (E_RNA) where: Base-Base interactions energy: -193.791 where: short stacking energy: -85.388 Base-Backbone interact. energy: -0.137 local terms energy: -115.344266 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.886 (S_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: 455 Temperature: 1.350000 Total energy: -322.212314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.212314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.254409 (E_RNA) where: Base-Base interactions energy: -201.611 where: short stacking energy: -83.086 Base-Backbone interact. energy: -1.292 local terms energy: -119.351636 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -382.071152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.071152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.245162 (E_RNA) where: Base-Base interactions energy: -242.198 where: short stacking energy: -112.772 Base-Backbone interact. energy: -0.046 local terms energy: -140.001305 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.174 (S_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: -369.616830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.616830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.827931 (E_RNA) where: Base-Base interactions energy: -233.356 where: short stacking energy: -108.466 Base-Backbone interact. energy: -0.634 local terms energy: -135.837920 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -354.238580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.238580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.351778 (E_RNA) where: Base-Base interactions energy: -223.600 where: short stacking energy: -93.078 Base-Backbone interact. energy: 0.508 local terms energy: -131.259956 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -350.427695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.427695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.485908 (E_RNA) where: Base-Base interactions energy: -220.087 where: short stacking energy: -90.945 Base-Backbone interact. energy: -1.880 local terms energy: -128.518969 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -343.848675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.848675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.048408 (E_RNA) where: Base-Base interactions energy: -217.773 where: short stacking energy: -98.349 Base-Backbone interact. energy: -0.836 local terms energy: -125.439123 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.200 (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: 456 Temperature: 1.150000 Total energy: -322.325257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.325257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.827816 (E_RNA) where: Base-Base interactions energy: -203.342 where: short stacking energy: -86.974 Base-Backbone interact. energy: -0.246 local terms energy: -119.239428 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.503 (S_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: 456 Temperature: 1.200000 Total energy: -322.311385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.311385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.455675 (E_RNA) where: Base-Base interactions energy: -198.672 where: short stacking energy: -83.802 Base-Backbone interact. energy: 0.041 local terms energy: -123.824415 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -319.326362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.326362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.514132 (E_RNA) where: Base-Base interactions energy: -203.027 where: short stacking energy: -85.921 Base-Backbone interact. energy: -0.214 local terms energy: -116.273879 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -307.266244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.266244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.877844 (E_RNA) where: Base-Base interactions energy: -197.129 where: short stacking energy: -80.915 Base-Backbone interact. energy: -0.481 local terms energy: -110.267747 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -308.768570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.768570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.068646 (E_RNA) where: Base-Base interactions energy: -200.809 where: short stacking energy: -76.202 Base-Backbone interact. energy: -1.235 local terms energy: -107.024026 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -369.426127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.426127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.481989 (E_RNA) where: Base-Base interactions energy: -235.358 where: short stacking energy: -101.035 Base-Backbone interact. energy: -1.195 local terms energy: -132.929268 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.056 (S_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: 457 Temperature: 0.950000 Total energy: -353.789984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.789984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.799509 (E_RNA) where: Base-Base interactions energy: -227.563 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.181 local terms energy: -126.055535 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -352.393610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.393610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.465680 (E_RNA) where: Base-Base interactions energy: -225.606 where: short stacking energy: -99.118 Base-Backbone interact. energy: 1.652 local terms energy: -128.510963 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -346.563893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.563893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.830619 (E_RNA) where: Base-Base interactions energy: -220.958 where: short stacking energy: -95.784 Base-Backbone interact. energy: -1.065 local terms energy: -124.807629 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.267 (S_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: 457 Temperature: 1.100000 Total energy: -344.613443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.613443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.779632 (E_RNA) where: Base-Base interactions energy: -227.664 where: short stacking energy: -87.890 Base-Backbone interact. energy: -2.127 local terms energy: -114.989233 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -330.673258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.673258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.737295 (E_RNA) where: Base-Base interactions energy: -223.048 where: short stacking energy: -89.748 Base-Backbone interact. energy: -0.311 local terms energy: -107.378302 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.064 (S_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: 457 Temperature: 1.200000 Total energy: -321.404856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.404856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.454483 (E_RNA) where: Base-Base interactions energy: -211.556 where: short stacking energy: -93.232 Base-Backbone interact. energy: -0.326 local terms energy: -109.572561 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.050 (S_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: 457 Temperature: 1.250000 Total energy: -322.367006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.367006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.804975 (E_RNA) where: Base-Base interactions energy: -206.244 where: short stacking energy: -83.603 Base-Backbone interact. energy: 0.634 local terms energy: -117.194709 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -312.945210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.945210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.412051 (E_RNA) where: Base-Base interactions energy: -216.385 where: short stacking energy: -82.101 Base-Backbone interact. energy: 0.723 local terms energy: -97.750041 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.467 (S_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: 457 Temperature: 1.350000 Total energy: -308.218360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.218360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.753213 (E_RNA) where: Base-Base interactions energy: -200.641 where: short stacking energy: -81.731 Base-Backbone interact. energy: 0.286 local terms energy: -108.398235 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -378.595334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.595334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.641467 (E_RNA) where: Base-Base interactions energy: -232.660 where: short stacking energy: -104.221 Base-Backbone interact. energy: -1.929 local terms energy: -144.052786 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.046 (S_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: 458 Temperature: 0.950000 Total energy: -357.649435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.649435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.999305 (E_RNA) where: Base-Base interactions energy: -225.487 where: short stacking energy: -97.884 Base-Backbone interact. energy: -0.049 local terms energy: -132.463040 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.350 (S_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: 458 Temperature: 1.000000 Total energy: -355.744746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.744746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.790065 (E_RNA) where: Base-Base interactions energy: -225.756 where: short stacking energy: -95.003 Base-Backbone interact. energy: 0.372 local terms energy: -130.406164 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.045 (S_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: 458 Temperature: 1.050000 Total energy: -349.591196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.591196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.836599 (E_RNA) where: Base-Base interactions energy: -231.457 where: short stacking energy: -101.422 Base-Backbone interact. energy: -0.969 local terms energy: -117.410285 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.245 (S_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: 458 Temperature: 1.100000 Total energy: -341.322664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.322664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.703119 (E_RNA) where: Base-Base interactions energy: -210.602 where: short stacking energy: -88.206 Base-Backbone interact. energy: -1.266 local terms energy: -129.834357 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -333.894923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.894923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.998037 (E_RNA) where: Base-Base interactions energy: -211.994 where: short stacking energy: -87.202 Base-Backbone interact. energy: -0.106 local terms energy: -121.898795 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -330.216708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.216708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.334211 (E_RNA) where: Base-Base interactions energy: -210.564 where: short stacking energy: -93.567 Base-Backbone interact. energy: -0.431 local terms energy: -119.338801 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.118 (S_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: 458 Temperature: 1.250000 Total energy: -314.271689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.271689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.602746 (E_RNA) where: Base-Base interactions energy: -197.798 where: short stacking energy: -74.260 Base-Backbone interact. energy: -0.774 local terms energy: -116.030165 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -307.921036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.921036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.173307 (E_RNA) where: Base-Base interactions energy: -209.919 where: short stacking energy: -84.854 Base-Backbone interact. energy: -0.173 local terms energy: -98.080996 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.252 (S_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: 458 Temperature: 1.350000 Total energy: -307.700577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.700577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.919905 (E_RNA) where: Base-Base interactions energy: -205.342 where: short stacking energy: -85.588 Base-Backbone interact. energy: -0.152 local terms energy: -102.425848 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -2.560 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -362.993284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.993284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.052635 (E_RNA) where: Base-Base interactions energy: -237.953 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.630 local terms energy: -124.468920 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.059 (S_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: 459 Temperature: 0.950000 Total energy: -367.387050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.387050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.416752 (E_RNA) where: Base-Base interactions energy: -240.864 where: short stacking energy: -106.032 Base-Backbone interact. energy: 0.132 local terms energy: -126.685547 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.030 (S_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: 459 Temperature: 1.000000 Total energy: -347.480955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.480955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.490316 (E_RNA) where: Base-Base interactions energy: -220.500 where: short stacking energy: -89.338 Base-Backbone interact. energy: -0.759 local terms energy: -126.231497 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -343.094002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.094002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.633233 (E_RNA) where: Base-Base interactions energy: -225.628 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.043 local terms energy: -117.961623 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -365.253326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.253326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.736657 (E_RNA) where: Base-Base interactions energy: -237.755 where: short stacking energy: -110.085 Base-Backbone interact. energy: -1.314 local terms energy: -126.667659 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -332.231381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.231381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.344447 (E_RNA) where: Base-Base interactions energy: -214.440 where: short stacking energy: -89.897 Base-Backbone interact. energy: -1.545 local terms energy: -116.358906 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -328.817168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.817168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.946322 (E_RNA) where: Base-Base interactions energy: -213.270 where: short stacking energy: -89.889 Base-Backbone interact. energy: -0.311 local terms energy: -115.365579 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.129 (S_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: -323.384344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.384344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.607087 (E_RNA) where: Base-Base interactions energy: -214.227 where: short stacking energy: -86.518 Base-Backbone interact. energy: -0.819 local terms energy: -108.561560 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -311.944117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.944117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.045083 (E_RNA) where: Base-Base interactions energy: -197.509 where: short stacking energy: -80.442 Base-Backbone interact. energy: 0.607 local terms energy: -115.143412 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -316.766784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.766784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.315898 (E_RNA) where: Base-Base interactions energy: -211.275 where: short stacking energy: -81.978 Base-Backbone interact. energy: -2.467 local terms energy: -103.573913 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -375.326878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.326878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.512580 (E_RNA) where: Base-Base interactions energy: -248.655 where: short stacking energy: -108.913 Base-Backbone interact. energy: -1.145 local terms energy: -125.712769 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.186 (S_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: 460 Temperature: 0.950000 Total energy: -361.505115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.505115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.853435 (E_RNA) where: Base-Base interactions energy: -239.097 where: short stacking energy: -110.172 Base-Backbone interact. energy: -0.227 local terms energy: -122.529081 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -357.630508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.630508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.652807 (E_RNA) where: Base-Base interactions energy: -223.817 where: short stacking energy: -97.806 Base-Backbone interact. energy: -0.166 local terms energy: -133.669493 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -344.450162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.450162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.614401 (E_RNA) where: Base-Base interactions energy: -221.035 where: short stacking energy: -97.310 Base-Backbone interact. energy: -0.269 local terms energy: -123.310045 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 0.164 (S_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: 460 Temperature: 1.100000 Total energy: -349.939591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.939591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.113612 (E_RNA) where: Base-Base interactions energy: -225.638 where: short stacking energy: -100.500 Base-Backbone interact. energy: 0.662 local terms energy: -125.138021 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -345.819949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.819949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.862102 (E_RNA) where: Base-Base interactions energy: -222.191 where: short stacking energy: -96.165 Base-Backbone interact. energy: -0.038 local terms energy: -123.633408 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.042 (S_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: -330.105352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.105352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.172580 (E_RNA) where: Base-Base interactions energy: -214.882 where: short stacking energy: -91.037 Base-Backbone interact. energy: -1.795 local terms energy: -113.495611 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -326.142893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.142893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.164985 (E_RNA) where: Base-Base interactions energy: -213.260 where: short stacking energy: -97.108 Base-Backbone interact. energy: -0.175 local terms energy: -112.729343 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.022 (S_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: 460 Temperature: 1.300000 Total energy: -311.390714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.390714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.409562 (E_RNA) where: Base-Base interactions energy: -205.849 where: short stacking energy: -85.354 Base-Backbone interact. energy: 1.174 local terms energy: -106.734519 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -308.780745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.780745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.227044 (E_RNA) where: Base-Base interactions energy: -202.906 where: short stacking energy: -84.697 Base-Backbone interact. energy: -0.103 local terms energy: -106.217930 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.446 (S_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: 461 Temperature: 0.900000 Total energy: -384.344550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.344550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.449800 (E_RNA) where: Base-Base interactions energy: -247.899 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.991 local terms energy: -135.559788 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -369.107530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.107530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.171288 (E_RNA) where: Base-Base interactions energy: -232.514 where: short stacking energy: -101.926 Base-Backbone interact. energy: -1.465 local terms energy: -135.192695 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -363.663848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.663848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.821496 (E_RNA) where: Base-Base interactions energy: -229.866 where: short stacking energy: -98.815 Base-Backbone interact. energy: 2.085 local terms energy: -136.040245 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -340.510992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.510992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.712772 (E_RNA) where: Base-Base interactions energy: -228.402 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.721 local terms energy: -111.590369 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -331.920260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.920260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.036415 (E_RNA) where: Base-Base interactions energy: -216.395 where: short stacking energy: -85.773 Base-Backbone interact. energy: -0.065 local terms energy: -115.576063 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.116 (S_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: 461 Temperature: 1.150000 Total energy: -335.993452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.993452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.053677 (E_RNA) where: Base-Base interactions energy: -203.204 where: short stacking energy: -85.501 Base-Backbone interact. energy: -0.282 local terms energy: -132.568098 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -325.190293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.190293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.648704 (E_RNA) where: Base-Base interactions energy: -211.904 where: short stacking energy: -90.540 Base-Backbone interact. energy: 0.340 local terms energy: -114.084157 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -329.408323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.408323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.778336 (E_RNA) where: Base-Base interactions energy: -210.513 where: short stacking energy: -85.667 Base-Backbone interact. energy: -0.724 local terms energy: -118.541312 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -310.293546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.293546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.780731 (E_RNA) where: Base-Base interactions energy: -193.203 where: short stacking energy: -81.802 Base-Backbone interact. energy: 1.124 local terms energy: -118.701224 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -301.566934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.591013 (E_RNA) where: Base-Base interactions energy: -195.058 where: short stacking energy: -80.538 Base-Backbone interact. energy: -0.508 local terms energy: -106.025568 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -364.578198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.578198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.635117 (E_RNA) where: Base-Base interactions energy: -237.106 where: short stacking energy: -98.181 Base-Backbone interact. energy: -3.073 local terms energy: -124.456891 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -367.409566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.409566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.409566 (E_RNA) where: Base-Base interactions energy: -237.528 where: short stacking energy: -106.555 Base-Backbone interact. energy: -2.031 local terms energy: -127.849720 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -30.677 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: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -365.543368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.543368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.828708 (E_RNA) where: Base-Base interactions energy: -226.670 where: short stacking energy: -104.107 Base-Backbone interact. energy: -1.754 local terms energy: -137.404757 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -354.794281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.794281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.966808 (E_RNA) where: Base-Base interactions energy: -216.159 where: short stacking energy: -93.006 Base-Backbone interact. energy: -1.190 local terms energy: -137.617792 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -339.995755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.995755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.141010 (E_RNA) where: Base-Base interactions energy: -223.811 where: short stacking energy: -89.927 Base-Backbone interact. energy: -0.145 local terms energy: -116.185493 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -337.689735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.689735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.185348 (E_RNA) where: Base-Base interactions energy: -215.691 where: short stacking energy: -88.031 Base-Backbone interact. energy: -0.158 local terms energy: -122.336423 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -329.058708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.058708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.260406 (E_RNA) where: Base-Base interactions energy: -219.476 where: short stacking energy: -86.347 Base-Backbone interact. energy: -0.156 local terms energy: -109.628561 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -321.138609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.138609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.309527 (E_RNA) where: Base-Base interactions energy: -212.026 where: short stacking energy: -87.417 Base-Backbone interact. energy: -0.314 local terms energy: -108.968684 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -315.678618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.678618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.453542 (E_RNA) where: Base-Base interactions energy: -209.438 where: short stacking energy: -90.968 Base-Backbone interact. energy: -0.050 local terms energy: -106.965104 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -299.182266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.182266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.583537 (E_RNA) where: Base-Base interactions energy: -202.782 where: short stacking energy: -81.347 Base-Backbone interact. energy: 1.395 local terms energy: -98.197045 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -377.552500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.552500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.688293 (E_RNA) where: Base-Base interactions energy: -238.086 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.533 local terms energy: -139.068976 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.136 (S_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: 463 Temperature: 0.950000 Total energy: -363.170227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.170227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.669405 (E_RNA) where: Base-Base interactions energy: -230.521 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.233 local terms energy: -132.915861 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -362.312333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.312333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.423021 (E_RNA) where: Base-Base interactions energy: -227.194 where: short stacking energy: -93.340 Base-Backbone interact. energy: -0.295 local terms energy: -134.933470 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.111 (S_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: 463 Temperature: 1.050000 Total energy: -343.112203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.112203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.362827 (E_RNA) where: Base-Base interactions energy: -210.334 where: short stacking energy: -84.877 Base-Backbone interact. energy: -0.549 local terms energy: -132.478976 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -25.245 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -351.597069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.597069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.690821 (E_RNA) where: Base-Base interactions energy: -219.847 where: short stacking energy: -91.118 Base-Backbone interact. energy: 1.037 local terms energy: -132.880969 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.094 (S_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: -328.339377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.339377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.789400 (E_RNA) where: Base-Base interactions energy: -212.891 where: short stacking energy: -83.249 Base-Backbone interact. energy: -0.956 local terms energy: -114.942347 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.450 (S_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: 463 Temperature: 1.200000 Total energy: -319.344628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.344628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.467823 (E_RNA) where: Base-Base interactions energy: -206.737 where: short stacking energy: -86.054 Base-Backbone interact. energy: -0.944 local terms energy: -111.786768 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.123 (S_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: 463 Temperature: 1.250000 Total energy: -314.143330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.143330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.737754 (E_RNA) where: Base-Base interactions energy: -218.872 where: short stacking energy: -88.004 Base-Backbone interact. energy: -0.620 local terms energy: -95.246596 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -313.271598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.271598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.642549 (E_RNA) where: Base-Base interactions energy: -202.846 where: short stacking energy: -83.473 Base-Backbone interact. energy: 2.307 local terms energy: -113.103800 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -303.252617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.252617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.708721 (E_RNA) where: Base-Base interactions energy: -197.115 where: short stacking energy: -85.989 Base-Backbone interact. energy: -0.932 local terms energy: -106.661198 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -367.422953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.422953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.907143 (E_RNA) where: Base-Base interactions energy: -232.174 where: short stacking energy: -100.593 Base-Backbone interact. energy: -0.197 local terms energy: -135.536387 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -361.571801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.571801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.693224 (E_RNA) where: Base-Base interactions energy: -235.301 where: short stacking energy: -102.780 Base-Backbone interact. energy: -0.833 local terms energy: -125.559255 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -354.910901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.910901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.026830 (E_RNA) where: Base-Base interactions energy: -230.508 where: short stacking energy: -99.885 Base-Backbone interact. energy: 0.185 local terms energy: -124.703725 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -361.216308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.216308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.275468 (E_RNA) where: Base-Base interactions energy: -235.682 where: short stacking energy: -90.887 Base-Backbone interact. energy: -0.558 local terms energy: -125.034888 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.059 (S_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: 464 Temperature: 1.100000 Total energy: -333.774423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.774423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.205490 (E_RNA) where: Base-Base interactions energy: -205.235 where: short stacking energy: -85.838 Base-Backbone interact. energy: -0.845 local terms energy: -128.125944 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.431 (S_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: 464 Temperature: 1.150000 Total energy: -327.282661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.282661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.491562 (E_RNA) where: Base-Base interactions energy: -209.351 where: short stacking energy: -89.420 Base-Backbone interact. energy: -1.256 local terms energy: -116.884430 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.209 (S_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: 464 Temperature: 1.200000 Total energy: -326.293830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.293830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.459360 (E_RNA) where: Base-Base interactions energy: -203.258 where: short stacking energy: -85.627 Base-Backbone interact. energy: -0.946 local terms energy: -122.255047 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -332.023055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.023055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.443872 (E_RNA) where: Base-Base interactions energy: -217.066 where: short stacking energy: -93.386 Base-Backbone interact. energy: -0.454 local terms energy: -114.924509 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.421 (S_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: 464 Temperature: 1.300000 Total energy: -313.333401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.333401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.509222 (E_RNA) where: Base-Base interactions energy: -199.265 where: short stacking energy: -80.560 Base-Backbone interact. energy: -1.098 local terms energy: -113.145831 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -318.693933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.693933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.795131 (E_RNA) where: Base-Base interactions energy: -211.658 where: short stacking energy: -82.449 Base-Backbone interact. energy: -0.267 local terms energy: -106.870279 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -379.543942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.543942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.703011 (E_RNA) where: Base-Base interactions energy: -241.940 where: short stacking energy: -104.284 Base-Backbone interact. energy: -0.143 local terms energy: -137.619752 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.159 (S_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: 465 Temperature: 0.950000 Total energy: -371.860337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.860337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.276840 (E_RNA) where: Base-Base interactions energy: -234.017 where: short stacking energy: -102.364 Base-Backbone interact. energy: -0.725 local terms energy: -137.535293 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.417 (S_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: 465 Temperature: 1.000000 Total energy: -359.888503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.888503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.959017 (E_RNA) where: Base-Base interactions energy: -230.905 where: short stacking energy: -96.583 Base-Backbone interact. energy: -0.183 local terms energy: -128.870175 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.071 (S_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: 465 Temperature: 1.050000 Total energy: -339.187206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.187206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.344431 (E_RNA) where: Base-Base interactions energy: -219.636 where: short stacking energy: -92.853 Base-Backbone interact. energy: -1.000 local terms energy: -118.708955 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -335.313775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.313775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.444155 (E_RNA) where: Base-Base interactions energy: -210.361 where: short stacking energy: -85.722 Base-Backbone interact. energy: -0.807 local terms energy: -124.276314 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -343.522597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.522597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.650602 (E_RNA) where: Base-Base interactions energy: -220.899 where: short stacking energy: -99.168 Base-Backbone interact. energy: -0.354 local terms energy: -122.397613 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -321.121193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.121193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.222660 (E_RNA) where: Base-Base interactions energy: -208.634 where: short stacking energy: -92.562 Base-Backbone interact. energy: -0.649 local terms energy: -111.939116 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -317.884257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.884257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.612121 (E_RNA) where: Base-Base interactions energy: -204.935 where: short stacking energy: -83.354 Base-Backbone interact. energy: -0.021 local terms energy: -113.656022 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 0.728 (S_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: -308.713931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.713931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.217707 (E_RNA) where: Base-Base interactions energy: -206.321 where: short stacking energy: -87.599 Base-Backbone interact. energy: -0.238 local terms energy: -102.659039 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.504 (S_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: 465 Temperature: 1.350000 Total energy: -313.183491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.183491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.607090 (E_RNA) where: Base-Base interactions energy: -198.556 where: short stacking energy: -74.631 Base-Backbone interact. energy: -0.233 local terms energy: -114.818142 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -366.434456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.434456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.672858 (E_RNA) where: Base-Base interactions energy: -230.274 where: short stacking energy: -94.758 Base-Backbone interact. energy: -0.393 local terms energy: -136.006050 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -357.377067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.377067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.576678 (E_RNA) where: Base-Base interactions energy: -226.574 where: short stacking energy: -99.525 Base-Backbone interact. energy: -2.020 local terms energy: -128.982845 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.200 (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: 466 Temperature: 1.000000 Total energy: -358.806945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.806945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.982772 (E_RNA) where: Base-Base interactions energy: -229.320 where: short stacking energy: -101.631 Base-Backbone interact. energy: -1.332 local terms energy: -128.330512 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -345.797465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.797465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.045410 (E_RNA) where: Base-Base interactions energy: -219.229 where: short stacking energy: -92.642 Base-Backbone interact. energy: -0.074 local terms energy: -126.742150 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -346.927671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.927671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.304256 (E_RNA) where: Base-Base interactions energy: -226.679 where: short stacking energy: -100.320 Base-Backbone interact. energy: -0.046 local terms energy: -120.578848 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -344.406587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.406587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.476341 (E_RNA) where: Base-Base interactions energy: -219.241 where: short stacking energy: -87.471 Base-Backbone interact. energy: -0.740 local terms energy: -124.495777 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -324.954294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.954294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.179169 (E_RNA) where: Base-Base interactions energy: -208.855 where: short stacking energy: -86.111 Base-Backbone interact. energy: -1.880 local terms energy: -114.444370 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -318.583189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.583189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.619869 (E_RNA) where: Base-Base interactions energy: -211.854 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.223 local terms energy: -106.542423 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.037 (S_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: 466 Temperature: 1.300000 Total energy: -305.703690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.703690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.798659 (E_RNA) where: Base-Base interactions energy: -201.045 where: short stacking energy: -82.720 Base-Backbone interact. energy: -0.765 local terms energy: -103.988557 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.095 (S_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: 466 Temperature: 1.350000 Total energy: -311.881322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.881322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.109067 (E_RNA) where: Base-Base interactions energy: -204.235 where: short stacking energy: -77.536 Base-Backbone interact. energy: -0.336 local terms energy: -107.538201 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -369.855407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.855407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.994833 (E_RNA) where: Base-Base interactions energy: -236.828 where: short stacking energy: -98.760 Base-Backbone interact. energy: -0.347 local terms energy: -132.820000 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -356.642190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.642190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.879126 (E_RNA) where: Base-Base interactions energy: -234.589 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.543 local terms energy: -121.747144 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -350.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.318684 (E_RNA) where: Base-Base interactions energy: -228.069 where: short stacking energy: -96.975 Base-Backbone interact. energy: -0.036 local terms energy: -122.213896 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -355.983153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.983153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.027172 (E_RNA) where: Base-Base interactions energy: -225.999 where: short stacking energy: -93.076 Base-Backbone interact. energy: -0.814 local terms energy: -129.213554 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -330.361721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.361721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.405649 (E_RNA) where: Base-Base interactions energy: -211.818 where: short stacking energy: -91.958 Base-Backbone interact. energy: -0.204 local terms energy: -118.383274 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -350.479599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.479599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.515724 (E_RNA) where: Base-Base interactions energy: -233.054 where: short stacking energy: -100.174 Base-Backbone interact. energy: -0.894 local terms energy: -116.566914 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.036 (S_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: -330.087502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.087502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.282404 (E_RNA) where: Base-Base interactions energy: -207.628 where: short stacking energy: -93.532 Base-Backbone interact. energy: -1.656 local terms energy: -120.999093 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -312.198004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.198004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.390435 (E_RNA) where: Base-Base interactions energy: -204.620 where: short stacking energy: -86.451 Base-Backbone interact. energy: -1.179 local terms energy: -106.591374 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -313.716807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.716807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.813561 (E_RNA) where: Base-Base interactions energy: -205.223 where: short stacking energy: -83.531 Base-Backbone interact. energy: -0.002 local terms energy: -108.588334 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -303.809978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.809978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.234783 (E_RNA) where: Base-Base interactions energy: -202.136 where: short stacking energy: -77.702 Base-Backbone interact. energy: -0.623 local terms energy: -101.475814 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -372.207832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.207832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.406486 (E_RNA) where: Base-Base interactions energy: -238.219 where: short stacking energy: -107.595 Base-Backbone interact. energy: -0.812 local terms energy: -133.376374 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -355.970966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.970966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.164811 (E_RNA) where: Base-Base interactions energy: -227.429 where: short stacking energy: -97.399 Base-Backbone interact. energy: -1.150 local terms energy: -127.585647 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -363.201938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.201938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.471580 (E_RNA) where: Base-Base interactions energy: -231.169 where: short stacking energy: -108.301 Base-Backbone interact. energy: -0.666 local terms energy: -131.636477 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -338.947791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.947791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.313009 (E_RNA) where: Base-Base interactions energy: -215.378 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.654 local terms energy: -123.281322 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -343.483209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.483209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.624878 (E_RNA) where: Base-Base interactions energy: -220.839 where: short stacking energy: -91.847 Base-Backbone interact. energy: -0.778 local terms energy: -122.008408 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -328.401595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.401595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.833506 (E_RNA) where: Base-Base interactions energy: -211.346 where: short stacking energy: -90.782 Base-Backbone interact. energy: -0.746 local terms energy: -116.741394 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -318.205636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.205636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.495957 (E_RNA) where: Base-Base interactions energy: -208.993 where: short stacking energy: -84.031 Base-Backbone interact. energy: -1.624 local terms energy: -107.879311 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -329.674742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.674742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.871058 (E_RNA) where: Base-Base interactions energy: -216.361 where: short stacking energy: -89.416 Base-Backbone interact. energy: 3.636 local terms energy: -117.146249 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.196 (S_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: 468 Temperature: 1.300000 Total energy: -321.728884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.728884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.826229 (E_RNA) where: Base-Base interactions energy: -217.690 where: short stacking energy: -89.487 Base-Backbone interact. energy: -1.162 local terms energy: -102.974382 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -302.073799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.073799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.302626 (E_RNA) where: Base-Base interactions energy: -193.379 where: short stacking energy: -82.362 Base-Backbone interact. energy: -1.622 local terms energy: -107.301185 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -380.227952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.227952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.237451 (E_RNA) where: Base-Base interactions energy: -237.509 where: short stacking energy: -108.485 Base-Backbone interact. energy: -0.196 local terms energy: -142.532353 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -362.973491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.973491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.126622 (E_RNA) where: Base-Base interactions energy: -232.337 where: short stacking energy: -103.659 Base-Backbone interact. energy: -0.159 local terms energy: -130.630678 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 0.153 (S_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: 469 Temperature: 1.000000 Total energy: -344.385487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.385487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.548074 (E_RNA) where: Base-Base interactions energy: -223.352 where: short stacking energy: -89.827 Base-Backbone interact. energy: -0.673 local terms energy: -120.522854 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.163 (S_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: 469 Temperature: 1.050000 Total energy: -350.782025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.782025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.012288 (E_RNA) where: Base-Base interactions energy: -223.566 where: short stacking energy: -97.860 Base-Backbone interact. energy: -1.386 local terms energy: -126.059828 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -348.733281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.733281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.142542 (E_RNA) where: Base-Base interactions energy: -233.094 where: short stacking energy: -104.169 Base-Backbone interact. energy: -0.502 local terms energy: -115.546061 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -336.598217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.598217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.835274 (E_RNA) where: Base-Base interactions energy: -219.701 where: short stacking energy: -90.858 Base-Backbone interact. energy: 2.016 local terms energy: -119.150161 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.237 (S_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: 469 Temperature: 1.200000 Total energy: -330.324048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.324048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.580151 (E_RNA) where: Base-Base interactions energy: -206.425 where: short stacking energy: -87.166 Base-Backbone interact. energy: -1.186 local terms energy: -122.968575 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -324.731463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.731463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.092407 (E_RNA) where: Base-Base interactions energy: -203.862 where: short stacking energy: -82.053 Base-Backbone interact. energy: -1.274 local terms energy: -119.956667 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.361 (S_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: 469 Temperature: 1.300000 Total energy: -320.350947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.350947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.439971 (E_RNA) where: Base-Base interactions energy: -207.767 where: short stacking energy: -87.469 Base-Backbone interact. energy: -0.180 local terms energy: -112.492729 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -305.736761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.736761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.014894 (E_RNA) where: Base-Base interactions energy: -198.617 where: short stacking energy: -82.550 Base-Backbone interact. energy: -0.474 local terms energy: -106.923750 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.278 (S_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: -374.345035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.345035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.483723 (E_RNA) where: Base-Base interactions energy: -241.007 where: short stacking energy: -106.686 Base-Backbone interact. energy: -1.852 local terms energy: -131.624599 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -371.265848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.265848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.369489 (E_RNA) where: Base-Base interactions energy: -236.901 where: short stacking energy: -105.286 Base-Backbone interact. energy: -0.476 local terms energy: -133.992590 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -349.157318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.157318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.232751 (E_RNA) where: Base-Base interactions energy: -226.640 where: short stacking energy: -92.598 Base-Backbone interact. energy: -1.529 local terms energy: -121.063863 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.075 (S_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: 470 Temperature: 1.050000 Total energy: -350.556138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.556138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.265381 (E_RNA) where: Base-Base interactions energy: -215.354 where: short stacking energy: -84.866 Base-Backbone interact. energy: -2.981 local terms energy: -132.930894 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -336.399680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.399680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.576337 (E_RNA) where: Base-Base interactions energy: -213.891 where: short stacking energy: -88.894 Base-Backbone interact. energy: -1.298 local terms energy: -121.387713 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -333.270738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.270738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.396246 (E_RNA) where: Base-Base interactions energy: -214.031 where: short stacking energy: -89.202 Base-Backbone interact. energy: -0.371 local terms energy: -118.995094 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -323.807565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.807565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.939480 (E_RNA) where: Base-Base interactions energy: -205.590 where: short stacking energy: -89.496 Base-Backbone interact. energy: -0.460 local terms energy: -117.889082 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.132 (S_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: 470 Temperature: 1.250000 Total energy: -325.265911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.265911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.481021 (E_RNA) where: Base-Base interactions energy: -206.715 where: short stacking energy: -90.356 Base-Backbone interact. energy: -0.217 local terms energy: -118.549516 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -316.524204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.524204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.674899 (E_RNA) where: Base-Base interactions energy: -198.746 where: short stacking energy: -82.102 Base-Backbone interact. energy: 2.124 local terms energy: -120.052404 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -301.700339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.700339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.822040 (E_RNA) where: Base-Base interactions energy: -186.560 where: short stacking energy: -71.945 Base-Backbone interact. energy: -0.270 local terms energy: -114.992070 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.122 (S_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: -368.321523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.321523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.481834 (E_RNA) where: Base-Base interactions energy: -225.959 where: short stacking energy: -100.473 Base-Backbone interact. energy: -0.599 local terms energy: -141.924158 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -361.569275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.569275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.594823 (E_RNA) where: Base-Base interactions energy: -227.672 where: short stacking energy: -102.394 Base-Backbone interact. energy: -2.407 local terms energy: -131.515935 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.026 (S_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: -357.616385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.616385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.977982 (E_RNA) where: Base-Base interactions energy: -224.595 where: short stacking energy: -101.268 Base-Backbone interact. energy: -0.084 local terms energy: -133.298855 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.362 (S_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: 471 Temperature: 1.050000 Total energy: -347.050782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.050782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.116658 (E_RNA) where: Base-Base interactions energy: -222.227 where: short stacking energy: -94.586 Base-Backbone interact. energy: -0.830 local terms energy: -124.059164 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -346.376648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.376648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.550058 (E_RNA) where: Base-Base interactions energy: -224.527 where: short stacking energy: -88.819 Base-Backbone interact. energy: -2.591 local terms energy: -119.432168 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -329.407724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.407724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.442808 (E_RNA) where: Base-Base interactions energy: -219.736 where: short stacking energy: -91.102 Base-Backbone interact. energy: -0.161 local terms energy: -109.545076 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.035 (S_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: 471 Temperature: 1.200000 Total energy: -332.398789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.398789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.459610 (E_RNA) where: Base-Base interactions energy: -215.635 where: short stacking energy: -91.597 Base-Backbone interact. energy: -0.121 local terms energy: -116.703870 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -326.090992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.313479 (E_RNA) where: Base-Base interactions energy: -216.489 where: short stacking energy: -88.664 Base-Backbone interact. energy: 0.377 local terms energy: -110.201628 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -308.107641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.107641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.182503 (E_RNA) where: Base-Base interactions energy: -207.092 where: short stacking energy: -85.153 Base-Backbone interact. energy: 1.652 local terms energy: -102.742142 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -308.364521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.364521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.611534 (E_RNA) where: Base-Base interactions energy: -195.293 where: short stacking energy: -74.852 Base-Backbone interact. energy: 0.096 local terms energy: -113.413738 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -382.410917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.410917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.488911 (E_RNA) where: Base-Base interactions energy: -246.053 where: short stacking energy: -115.822 Base-Backbone interact. energy: -0.717 local terms energy: -135.719573 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -348.643350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.643350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.886524 (E_RNA) where: Base-Base interactions energy: -226.173 where: short stacking energy: -99.671 Base-Backbone interact. energy: -1.062 local terms energy: -121.651786 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -363.137659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.137659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.220794 (E_RNA) where: Base-Base interactions energy: -233.175 where: short stacking energy: -100.964 Base-Backbone interact. energy: -0.826 local terms energy: -129.220004 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -357.814890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.814890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.000117 (E_RNA) where: Base-Base interactions energy: -221.903 where: short stacking energy: -94.129 Base-Backbone interact. energy: -2.499 local terms energy: -133.598247 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -334.511649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.511649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.701629 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -98.549 Base-Backbone interact. energy: -0.126 local terms energy: -113.311820 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -328.286514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.286514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.695151 (E_RNA) where: Base-Base interactions energy: -217.291 where: short stacking energy: -99.464 Base-Backbone interact. energy: -0.504 local terms energy: -110.899705 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -328.696130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.696130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.949081 (E_RNA) where: Base-Base interactions energy: -219.383 where: short stacking energy: -94.981 Base-Backbone interact. energy: -0.240 local terms energy: -109.325892 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -316.537552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.537552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.867095 (E_RNA) where: Base-Base interactions energy: -208.412 where: short stacking energy: -86.099 Base-Backbone interact. energy: -0.707 local terms energy: -107.748571 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -308.636480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.636480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.850656 (E_RNA) where: Base-Base interactions energy: -201.010 where: short stacking energy: -83.278 Base-Backbone interact. energy: -2.079 local terms energy: -105.760886 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -302.773086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.773086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.700708 (E_RNA) where: Base-Base interactions energy: -197.305 where: short stacking energy: -73.096 Base-Backbone interact. energy: 1.845 local terms energy: -108.240510 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.928 (S_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: -372.787451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.787451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.975745 (E_RNA) where: Base-Base interactions energy: -234.614 where: short stacking energy: -101.283 Base-Backbone interact. energy: -0.773 local terms energy: -137.588395 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -352.124976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.124976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.254024 (E_RNA) where: Base-Base interactions energy: -221.207 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.710 local terms energy: -130.337491 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -358.063233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.063233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.182244 (E_RNA) where: Base-Base interactions energy: -230.819 where: short stacking energy: -107.073 Base-Backbone interact. energy: -0.182 local terms energy: -127.181565 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -347.416356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.416356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.045303 (E_RNA) where: Base-Base interactions energy: -220.793 where: short stacking energy: -93.174 Base-Backbone interact. energy: -0.633 local terms energy: -126.619039 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -345.101248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.101248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.355794 (E_RNA) where: Base-Base interactions energy: -236.518 where: short stacking energy: -104.989 Base-Backbone interact. energy: -0.910 local terms energy: -107.928606 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -338.246451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.246451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.432804 (E_RNA) where: Base-Base interactions energy: -216.730 where: short stacking energy: -92.758 Base-Backbone interact. energy: 1.312 local terms energy: -123.014643 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -317.004517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.004517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.055343 (E_RNA) where: Base-Base interactions energy: -201.665 where: short stacking energy: -81.972 Base-Backbone interact. energy: -2.038 local terms energy: -113.352408 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -315.610277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.610277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.852148 (E_RNA) where: Base-Base interactions energy: -210.291 where: short stacking energy: -87.821 Base-Backbone interact. energy: -1.770 local terms energy: -103.791277 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.242 (S_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: 473 Temperature: 1.300000 Total energy: -310.899674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.899674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.242745 (E_RNA) where: Base-Base interactions energy: -200.337 where: short stacking energy: -84.139 Base-Backbone interact. energy: -0.324 local terms energy: -110.581614 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.343 (S_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: 473 Temperature: 1.350000 Total energy: -307.935336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.935336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.641946 (E_RNA) where: Base-Base interactions energy: -197.949 where: short stacking energy: -80.673 Base-Backbone interact. energy: -0.531 local terms energy: -110.162798 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.707 (S_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: -375.151938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.151938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.156404 (E_RNA) where: Base-Base interactions energy: -243.248 where: short stacking energy: -102.714 Base-Backbone interact. energy: -0.845 local terms energy: -131.063231 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -349.201538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.201538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.460484 (E_RNA) where: Base-Base interactions energy: -217.797 where: short stacking energy: -91.269 Base-Backbone interact. energy: -0.992 local terms energy: -130.671528 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -353.705724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.705724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.815750 (E_RNA) where: Base-Base interactions energy: -226.853 where: short stacking energy: -96.334 Base-Backbone interact. energy: -0.043 local terms energy: -126.919785 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -344.403709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.403709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.652540 (E_RNA) where: Base-Base interactions energy: -222.140 where: short stacking energy: -98.701 Base-Backbone interact. energy: -2.211 local terms energy: -120.301201 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -325.576323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.576323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.911264 (E_RNA) where: Base-Base interactions energy: -209.284 where: short stacking energy: -84.045 Base-Backbone interact. energy: -0.509 local terms energy: -116.117694 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.335 (S_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: 474 Temperature: 1.150000 Total energy: -326.390751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.390751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.713741 (E_RNA) where: Base-Base interactions energy: -199.555 where: short stacking energy: -79.122 Base-Backbone interact. energy: -0.165 local terms energy: -126.993888 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -322.381620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.381620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.483822 (E_RNA) where: Base-Base interactions energy: -202.491 where: short stacking energy: -82.831 Base-Backbone interact. energy: -0.695 local terms energy: -119.297178 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.102 (S_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: -330.604606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.604606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.920748 (E_RNA) where: Base-Base interactions energy: -212.767 where: short stacking energy: -95.365 Base-Backbone interact. energy: -0.091 local terms energy: -118.063216 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -310.608652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.608652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.859633 (E_RNA) where: Base-Base interactions energy: -198.707 where: short stacking energy: -81.726 Base-Backbone interact. energy: 0.345 local terms energy: -112.497686 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.251 (S_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: 474 Temperature: 1.350000 Total energy: -308.047460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.047460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.538721 (E_RNA) where: Base-Base interactions energy: -191.053 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.624 local terms energy: -116.862029 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -376.906131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.906131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.250106 (E_RNA) where: Base-Base interactions energy: -245.229 where: short stacking energy: -114.119 Base-Backbone interact. energy: -0.817 local terms energy: -131.204648 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.344 (S_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: 475 Temperature: 0.950000 Total energy: -360.805163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.805163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.232454 (E_RNA) where: Base-Base interactions energy: -229.071 where: short stacking energy: -99.489 Base-Backbone interact. energy: -1.353 local terms energy: -130.808330 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -351.629648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.629648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.801306 (E_RNA) where: Base-Base interactions energy: -224.157 where: short stacking energy: -91.753 Base-Backbone interact. energy: -0.146 local terms energy: -127.498160 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -345.238213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.238213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.424857 (E_RNA) where: Base-Base interactions energy: -214.370 where: short stacking energy: -92.759 Base-Backbone interact. energy: 0.160 local terms energy: -131.215133 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -341.849652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.849652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.298024 (E_RNA) where: Base-Base interactions energy: -218.737 where: short stacking energy: -92.872 Base-Backbone interact. energy: 0.367 local terms energy: -123.927162 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -339.789394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.789394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.929349 (E_RNA) where: Base-Base interactions energy: -220.872 where: short stacking energy: -90.854 Base-Backbone interact. energy: -1.529 local terms energy: -117.528036 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -325.311903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.311903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.472010 (E_RNA) where: Base-Base interactions energy: -209.539 where: short stacking energy: -85.238 Base-Backbone interact. energy: -1.075 local terms energy: -114.857910 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -318.513235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.513235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.564613 (E_RNA) where: Base-Base interactions energy: -209.800 where: short stacking energy: -81.734 Base-Backbone interact. energy: -0.119 local terms energy: -108.644763 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.051 (S_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: -312.758195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.758195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.008022 (E_RNA) where: Base-Base interactions energy: -200.401 where: short stacking energy: -83.901 Base-Backbone interact. energy: 0.090 local terms energy: -112.697529 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -315.918690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.918690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.078529 (E_RNA) where: Base-Base interactions energy: -205.511 where: short stacking energy: -86.535 Base-Backbone interact. energy: -0.877 local terms energy: -109.690788 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -376.227107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.227107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.360120 (E_RNA) where: Base-Base interactions energy: -226.547 where: short stacking energy: -93.783 Base-Backbone interact. energy: -0.933 local terms energy: -148.880179 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -369.809196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.809196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.893079 (E_RNA) where: Base-Base interactions energy: -237.974 where: short stacking energy: -102.991 Base-Backbone interact. energy: -0.010 local terms energy: -131.909023 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -353.555429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.555429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.587146 (E_RNA) where: Base-Base interactions energy: -234.109 where: short stacking energy: -105.845 Base-Backbone interact. energy: -1.283 local terms energy: -118.194982 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -354.185092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.185092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.418591 (E_RNA) where: Base-Base interactions energy: -224.393 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.141 local terms energy: -129.884104 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -333.860042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.860042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.642491 (E_RNA) where: Base-Base interactions energy: -212.324 where: short stacking energy: -86.379 Base-Backbone interact. energy: -0.276 local terms energy: -122.042399 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -339.955025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.955025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.030878 (E_RNA) where: Base-Base interactions energy: -216.198 where: short stacking energy: -88.008 Base-Backbone interact. energy: -0.980 local terms energy: -122.853242 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -321.569547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.569547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.053542 (E_RNA) where: Base-Base interactions energy: -207.978 where: short stacking energy: -96.850 Base-Backbone interact. energy: -0.191 local terms energy: -113.884855 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.484 (S_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: 476 Temperature: 1.250000 Total energy: -325.064049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.064049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.403245 (E_RNA) where: Base-Base interactions energy: -213.278 where: short stacking energy: -95.994 Base-Backbone interact. energy: 0.414 local terms energy: -112.539048 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.339 (S_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: 476 Temperature: 1.300000 Total energy: -316.938956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.938956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.222492 (E_RNA) where: Base-Base interactions energy: -196.991 where: short stacking energy: -75.531 Base-Backbone interact. energy: -0.098 local terms energy: -120.133369 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -304.636078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.636078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.853070 (E_RNA) where: Base-Base interactions energy: -204.011 where: short stacking energy: -77.335 Base-Backbone interact. energy: 0.885 local terms energy: -101.727089 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -361.962720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.962720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.011540 (E_RNA) where: Base-Base interactions energy: -237.943 where: short stacking energy: -105.545 Base-Backbone interact. energy: -0.126 local terms energy: -123.942959 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -364.625917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.625917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.970190 (E_RNA) where: Base-Base interactions energy: -228.524 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.952 local terms energy: -135.494448 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -356.206503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.206503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.363956 (E_RNA) where: Base-Base interactions energy: -226.496 where: short stacking energy: -99.224 Base-Backbone interact. energy: 0.075 local terms energy: -129.943007 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -346.063219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.063219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.102212 (E_RNA) where: Base-Base interactions energy: -226.081 where: short stacking energy: -98.169 Base-Backbone interact. energy: -1.539 local terms energy: -118.482429 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.039 (S_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: 477 Temperature: 1.100000 Total energy: -331.735115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.735115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.873372 (E_RNA) where: Base-Base interactions energy: -214.909 where: short stacking energy: -87.643 Base-Backbone interact. energy: -0.255 local terms energy: -116.710067 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -345.034529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.034529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.321085 (E_RNA) where: Base-Base interactions energy: -214.279 where: short stacking energy: -93.033 Base-Backbone interact. energy: -1.895 local terms energy: -129.146845 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -319.150526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.150526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.730796 (E_RNA) where: Base-Base interactions energy: -204.064 where: short stacking energy: -85.307 Base-Backbone interact. energy: -1.462 local terms energy: -114.204510 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -315.597724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.597724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.740189 (E_RNA) where: Base-Base interactions energy: -204.887 where: short stacking energy: -78.960 Base-Backbone interact. energy: 1.499 local terms energy: -112.352544 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. 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: -301.915514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.915514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.230585 (E_RNA) where: Base-Base interactions energy: -194.874 where: short stacking energy: -74.872 Base-Backbone interact. energy: -0.759 local terms energy: -106.598409 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -297.938514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.938514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.383609 (E_RNA) where: Base-Base interactions energy: -194.674 where: short stacking energy: -83.927 Base-Backbone interact. energy: -0.630 local terms energy: -103.079016 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.445 (S_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: -359.267389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.267389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.389873 (E_RNA) where: Base-Base interactions energy: -229.842 where: short stacking energy: -96.068 Base-Backbone interact. energy: -0.792 local terms energy: -128.755892 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.122 (S_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: 478 Temperature: 0.950000 Total energy: -359.912292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.912292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.215906 (E_RNA) where: Base-Base interactions energy: -232.089 where: short stacking energy: -98.840 Base-Backbone interact. energy: -0.443 local terms energy: -127.683632 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -353.793045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.793045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.816030 (E_RNA) where: Base-Base interactions energy: -217.906 where: short stacking energy: -94.349 Base-Backbone interact. energy: -1.090 local terms energy: -134.820549 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -346.310902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.310902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.465557 (E_RNA) where: Base-Base interactions energy: -225.022 where: short stacking energy: -98.631 Base-Backbone interact. energy: -0.136 local terms energy: -121.308439 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.155 (S_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: 478 Temperature: 1.100000 Total energy: -331.784973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.784973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.840630 (E_RNA) where: Base-Base interactions energy: -220.492 where: short stacking energy: -94.550 Base-Backbone interact. energy: -0.802 local terms energy: -110.546842 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.056 (S_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: 478 Temperature: 1.150000 Total energy: -348.357787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.357787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.567798 (E_RNA) where: Base-Base interactions energy: -215.976 where: short stacking energy: -93.367 Base-Backbone interact. energy: -1.260 local terms energy: -131.331735 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -320.945775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.945775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.226988 (E_RNA) where: Base-Base interactions energy: -209.973 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.796 local terms energy: -110.457850 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -311.904189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.904189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.236607 (E_RNA) where: Base-Base interactions energy: -197.430 where: short stacking energy: -77.511 Base-Backbone interact. energy: -0.949 local terms energy: -113.858361 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -304.890225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.890225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.105832 (E_RNA) where: Base-Base interactions energy: -197.313 where: short stacking energy: -74.049 Base-Backbone interact. energy: -0.761 local terms energy: -107.030962 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. 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: -332.952882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.952882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.171905 (E_RNA) where: Base-Base interactions energy: -208.793 where: short stacking energy: -92.895 Base-Backbone interact. energy: -0.618 local terms energy: -123.760497 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -376.436775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.436775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.586051 (E_RNA) where: Base-Base interactions energy: -242.186 where: short stacking energy: -105.498 Base-Backbone interact. energy: -0.141 local terms energy: -134.258569 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -363.619291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.619291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.827281 (E_RNA) where: Base-Base interactions energy: -222.929 where: short stacking energy: -109.162 Base-Backbone interact. energy: -0.277 local terms energy: -140.621241 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.208 (S_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: 479 Temperature: 1.000000 Total energy: -351.840327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.840327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.162694 (E_RNA) where: Base-Base interactions energy: -226.958 where: short stacking energy: -97.036 Base-Backbone interact. energy: -0.342 local terms energy: -124.861714 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -343.167065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.167065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.325449 (E_RNA) where: Base-Base interactions energy: -219.749 where: short stacking energy: -90.439 Base-Backbone interact. energy: -0.504 local terms energy: -123.071974 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.158 (S_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: 479 Temperature: 1.100000 Total energy: -332.612757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.612757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.629300 (E_RNA) where: Base-Base interactions energy: -209.110 where: short stacking energy: -81.722 Base-Backbone interact. energy: -0.218 local terms energy: -123.301634 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -338.361428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.361428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.698646 (E_RNA) where: Base-Base interactions energy: -218.787 where: short stacking energy: -93.154 Base-Backbone interact. energy: -1.365 local terms energy: -118.545972 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.337 (S_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: 479 Temperature: 1.200000 Total energy: -327.232271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.232271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.305072 (E_RNA) where: Base-Base interactions energy: -209.960 where: short stacking energy: -88.055 Base-Backbone interact. energy: -0.114 local terms energy: -117.231460 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -317.133387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.133387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.927444 (E_RNA) where: Base-Base interactions energy: -195.297 where: short stacking energy: -83.609 Base-Backbone interact. energy: -1.060 local terms energy: -121.571076 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.794 (S_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: 479 Temperature: 1.300000 Total energy: -306.895782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.895782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.110264 (E_RNA) where: Base-Base interactions energy: -206.383 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.198 local terms energy: -100.528900 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -304.284511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.284511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.499934 (E_RNA) where: Base-Base interactions energy: -194.793 where: short stacking energy: -74.533 Base-Backbone interact. energy: -0.761 local terms energy: -108.945697 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -369.727865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.727865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.781228 (E_RNA) where: Base-Base interactions energy: -225.814 where: short stacking energy: -98.459 Base-Backbone interact. energy: -0.314 local terms energy: -143.653719 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -373.028731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.028731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.397899 (E_RNA) where: Base-Base interactions energy: -236.921 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.309 local terms energy: -136.167641 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.369 (S_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: 480 Temperature: 1.000000 Total energy: -357.791619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.791619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.200836 (E_RNA) where: Base-Base interactions energy: -224.725 where: short stacking energy: -104.922 Base-Backbone interact. energy: -0.538 local terms energy: -132.937546 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -352.946554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.946554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.017719 (E_RNA) where: Base-Base interactions energy: -227.513 where: short stacking energy: -88.537 Base-Backbone interact. energy: -1.279 local terms energy: -124.225420 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -338.941243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.941243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.127048 (E_RNA) where: Base-Base interactions energy: -224.014 where: short stacking energy: -87.712 Base-Backbone interact. energy: 0.015 local terms energy: -115.127363 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -334.965511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.965511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.328075 (E_RNA) where: Base-Base interactions energy: -211.807 where: short stacking energy: -85.785 Base-Backbone interact. energy: 0.063 local terms energy: -123.584451 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -333.672584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.672584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.675322 (E_RNA) where: Base-Base interactions energy: -207.807 where: short stacking energy: -81.181 Base-Backbone interact. energy: 0.386 local terms energy: -126.254769 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -320.264940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.264940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.779130 (E_RNA) where: Base-Base interactions energy: -203.273 where: short stacking energy: -88.160 Base-Backbone interact. energy: 1.316 local terms energy: -118.821548 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -313.679072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.679072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.853799 (E_RNA) where: Base-Base interactions energy: -210.869 where: short stacking energy: -85.436 Base-Backbone interact. energy: -0.340 local terms energy: -102.645259 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -308.044839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.044839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.121139 (E_RNA) where: Base-Base interactions energy: -201.117 where: short stacking energy: -79.304 Base-Backbone interact. energy: -0.928 local terms energy: -106.075865 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -352.142913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.142913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.311847 (E_RNA) where: Base-Base interactions energy: -224.377 where: short stacking energy: -100.768 Base-Backbone interact. energy: -0.318 local terms energy: -127.617452 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -366.426560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.426560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.508879 (E_RNA) where: Base-Base interactions energy: -240.902 where: short stacking energy: -107.573 Base-Backbone interact. energy: -1.378 local terms energy: -124.229643 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -365.432741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.432741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.515610 (E_RNA) where: Base-Base interactions energy: -229.351 where: short stacking energy: -107.264 Base-Backbone interact. energy: -0.027 local terms energy: -136.138270 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -343.145005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.145005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.493602 (E_RNA) where: Base-Base interactions energy: -222.544 where: short stacking energy: -95.962 Base-Backbone interact. energy: -0.186 local terms energy: -120.762675 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -333.615157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.615157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.685139 (E_RNA) where: Base-Base interactions energy: -225.372 where: short stacking energy: -94.674 Base-Backbone interact. energy: -1.162 local terms energy: -107.150674 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -325.009448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.009448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.685007 (E_RNA) where: Base-Base interactions energy: -199.267 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.277 local terms energy: -126.141169 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -332.591331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.591331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.071012 (E_RNA) where: Base-Base interactions energy: -211.325 where: short stacking energy: -90.676 Base-Backbone interact. energy: 0.240 local terms energy: -121.985820 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.480 (S_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: 481 Temperature: 1.250000 Total energy: -318.745600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.745600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.101847 (E_RNA) where: Base-Base interactions energy: -210.757 where: short stacking energy: -84.917 Base-Backbone interact. energy: -1.079 local terms energy: -107.266247 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -314.334551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.334551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.479552 (E_RNA) where: Base-Base interactions energy: -211.081 where: short stacking energy: -86.494 Base-Backbone interact. energy: 5.692 local terms energy: -109.089843 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.145 (S_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: 481 Temperature: 1.350000 Total energy: -307.982485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.982485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.172653 (E_RNA) where: Base-Base interactions energy: -209.080 where: short stacking energy: -76.296 Base-Backbone interact. energy: -0.908 local terms energy: -98.184736 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -381.688031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.688031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.354688 (E_RNA) where: Base-Base interactions energy: -235.833 where: short stacking energy: -107.275 Base-Backbone interact. energy: -0.536 local terms energy: -145.984962 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -359.670127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.670127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.765571 (E_RNA) where: Base-Base interactions energy: -236.714 where: short stacking energy: -110.847 Base-Backbone interact. energy: -0.746 local terms energy: -122.304724 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -369.086344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.086344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.315244 (E_RNA) where: Base-Base interactions energy: -237.169 where: short stacking energy: -104.966 Base-Backbone interact. energy: 1.698 local terms energy: -133.844896 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -347.037672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.037672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.576676 (E_RNA) where: Base-Base interactions energy: -224.685 where: short stacking energy: -92.638 Base-Backbone interact. energy: -0.175 local terms energy: -122.717397 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -343.327351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.327351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.587984 (E_RNA) where: Base-Base interactions energy: -223.088 where: short stacking energy: -95.807 Base-Backbone interact. energy: -0.184 local terms energy: -120.315216 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. 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: -327.114813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.114813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.199004 (E_RNA) where: Base-Base interactions energy: -206.297 where: short stacking energy: -93.858 Base-Backbone interact. energy: -0.346 local terms energy: -120.556193 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.084 (S_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: 482 Temperature: 1.200000 Total energy: -334.003014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.003014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.176195 (E_RNA) where: Base-Base interactions energy: -207.887 where: short stacking energy: -84.840 Base-Backbone interact. energy: -0.095 local terms energy: -126.194177 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.173 (S_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: 482 Temperature: 1.250000 Total energy: -336.865976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.865976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.016723 (E_RNA) where: Base-Base interactions energy: -210.945 where: short stacking energy: -89.980 Base-Backbone interact. energy: -0.310 local terms energy: -125.762233 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -310.533779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.533779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.647918 (E_RNA) where: Base-Base interactions energy: -211.183 where: short stacking energy: -84.268 Base-Backbone interact. energy: 1.279 local terms energy: -100.743788 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -299.169845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.169845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.998657 (E_RNA) where: Base-Base interactions energy: -194.326 where: short stacking energy: -70.158 Base-Backbone interact. energy: 0.006 local terms energy: -105.678508 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -369.247258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.247258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.304081 (E_RNA) where: Base-Base interactions energy: -243.366 where: short stacking energy: -95.676 Base-Backbone interact. energy: -1.990 local terms energy: -123.948047 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -361.863129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.863129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.094814 (E_RNA) where: Base-Base interactions energy: -234.726 where: short stacking energy: -102.185 Base-Backbone interact. energy: -0.430 local terms energy: -126.938121 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -355.175733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.175733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.533267 (E_RNA) where: Base-Base interactions energy: -229.394 where: short stacking energy: -102.350 Base-Backbone interact. energy: -0.870 local terms energy: -125.268794 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -352.634339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.634339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.699872 (E_RNA) where: Base-Base interactions energy: -224.648 where: short stacking energy: -94.416 Base-Backbone interact. energy: -0.426 local terms energy: -127.625917 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -339.074855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.074855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.111109 (E_RNA) where: Base-Base interactions energy: -214.473 where: short stacking energy: -93.476 Base-Backbone interact. energy: -0.151 local terms energy: -124.487242 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -348.756559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.756559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.922293 (E_RNA) where: Base-Base interactions energy: -221.431 where: short stacking energy: -99.705 Base-Backbone interact. energy: -1.221 local terms energy: -126.270922 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -326.756820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.756820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.772173 (E_RNA) where: Base-Base interactions energy: -209.119 where: short stacking energy: -83.900 Base-Backbone interact. energy: -1.206 local terms energy: -116.447093 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -316.481161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.481161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.671361 (E_RNA) where: Base-Base interactions energy: -211.597 where: short stacking energy: -85.541 Base-Backbone interact. energy: -0.866 local terms energy: -104.208295 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.190 (S_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: 483 Temperature: 1.300000 Total energy: -306.963172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.963172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.080319 (E_RNA) where: Base-Base interactions energy: -205.220 where: short stacking energy: -88.141 Base-Backbone interact. energy: -0.027 local terms energy: -101.833230 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -315.277103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.277103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.977460 (E_RNA) where: Base-Base interactions energy: -212.423 where: short stacking energy: -90.991 Base-Backbone interact. energy: -0.799 local terms energy: -102.755996 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -358.219031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.219031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.374224 (E_RNA) where: Base-Base interactions energy: -230.502 where: short stacking energy: -98.739 Base-Backbone interact. energy: -0.937 local terms energy: -126.935006 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -360.666669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.666669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.965220 (E_RNA) where: Base-Base interactions energy: -223.419 where: short stacking energy: -93.881 Base-Backbone interact. energy: -0.290 local terms energy: -137.255688 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -351.693940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.693940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.722721 (E_RNA) where: Base-Base interactions energy: -224.453 where: short stacking energy: -99.548 Base-Backbone interact. energy: -0.264 local terms energy: -127.005940 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -345.512194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.512194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.742315 (E_RNA) where: Base-Base interactions energy: -219.483 where: short stacking energy: -93.202 Base-Backbone interact. energy: -1.420 local terms energy: -124.839099 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -339.097947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.097947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.259695 (E_RNA) where: Base-Base interactions energy: -214.631 where: short stacking energy: -94.676 Base-Backbone interact. energy: 0.212 local terms energy: -124.840630 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.162 (S_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: 484 Temperature: 1.150000 Total energy: -335.472731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.472731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.630158 (E_RNA) where: Base-Base interactions energy: -216.014 where: short stacking energy: -87.995 Base-Backbone interact. energy: -0.086 local terms energy: -119.530025 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.157 (S_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: 484 Temperature: 1.200000 Total energy: -330.143854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.143854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.464570 (E_RNA) where: Base-Base interactions energy: -219.805 where: short stacking energy: -93.053 Base-Backbone interact. energy: -2.063 local terms energy: -108.596955 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -311.348608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.348608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.475153 (E_RNA) where: Base-Base interactions energy: -194.605 where: short stacking energy: -74.737 Base-Backbone interact. energy: -0.876 local terms energy: -115.994216 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -318.064589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.064589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.362968 (E_RNA) where: Base-Base interactions energy: -198.889 where: short stacking energy: -86.611 Base-Backbone interact. energy: -0.520 local terms energy: -118.953791 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -317.445475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.445475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.706038 (E_RNA) where: Base-Base interactions energy: -204.725 where: short stacking energy: -83.332 Base-Backbone interact. energy: -0.389 local terms energy: -112.591433 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -381.198834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.198834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.505203 (E_RNA) where: Base-Base interactions energy: -242.396 where: short stacking energy: -115.987 Base-Backbone interact. energy: -1.142 local terms energy: -137.967360 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -367.634190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.634190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.730742 (E_RNA) where: Base-Base interactions energy: -226.624 where: short stacking energy: -98.351 Base-Backbone interact. energy: -1.518 local terms energy: -139.589047 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -357.285379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.285379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.450845 (E_RNA) where: Base-Base interactions energy: -230.152 where: short stacking energy: -97.291 Base-Backbone interact. energy: -0.233 local terms energy: -127.065594 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.165 (S_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: 485 Temperature: 1.050000 Total energy: -343.046980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.046980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.172396 (E_RNA) where: Base-Base interactions energy: -219.824 where: short stacking energy: -89.390 Base-Backbone interact. energy: -0.169 local terms energy: -123.179200 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.125 (S_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: 485 Temperature: 1.100000 Total energy: -344.369643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.369643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.559656 (E_RNA) where: Base-Base interactions energy: -217.622 where: short stacking energy: -91.905 Base-Backbone interact. energy: -0.266 local terms energy: -126.672313 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.190 (S_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: 485 Temperature: 1.150000 Total energy: -334.229914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.229914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.453049 (E_RNA) where: Base-Base interactions energy: -212.088 where: short stacking energy: -89.018 Base-Backbone interact. energy: -0.626 local terms energy: -121.739329 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.223 (S_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: 485 Temperature: 1.200000 Total energy: -328.264281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.264281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.581881 (E_RNA) where: Base-Base interactions energy: -212.220 where: short stacking energy: -92.378 Base-Backbone interact. energy: -0.177 local terms energy: -116.184129 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -322.782878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.782878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.072996 (E_RNA) where: Base-Base interactions energy: -206.128 where: short stacking energy: -90.512 Base-Backbone interact. energy: -0.198 local terms energy: -116.747245 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -310.501160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.501160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.036156 (E_RNA) where: Base-Base interactions energy: -200.446 where: short stacking energy: -85.133 Base-Backbone interact. energy: -0.239 local terms energy: -110.351007 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.535 (S_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: 485 Temperature: 1.350000 Total energy: -295.431601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.431601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.589200 (E_RNA) where: Base-Base interactions energy: -196.977 where: short stacking energy: -74.801 Base-Backbone interact. energy: -0.541 local terms energy: -98.071562 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -380.892652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.892652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.989088 (E_RNA) where: Base-Base interactions energy: -238.517 where: short stacking energy: -105.998 Base-Backbone interact. energy: -0.680 local terms energy: -141.792136 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -356.958780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.958780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.091344 (E_RNA) where: Base-Base interactions energy: -222.586 where: short stacking energy: -93.723 Base-Backbone interact. energy: -0.072 local terms energy: -134.433508 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -356.220096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.220096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.270437 (E_RNA) where: Base-Base interactions energy: -238.356 where: short stacking energy: -101.566 Base-Backbone interact. energy: -0.461 local terms energy: -117.453741 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -341.816044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.816044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.995755 (E_RNA) where: Base-Base interactions energy: -225.635 where: short stacking energy: -96.818 Base-Backbone interact. energy: -0.358 local terms energy: -116.001995 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -344.077522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.077522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.270346 (E_RNA) where: Base-Base interactions energy: -220.347 where: short stacking energy: -93.055 Base-Backbone interact. energy: -0.405 local terms energy: -123.518799 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 0.193 (S_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: 486 Temperature: 1.150000 Total energy: -325.942849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.942849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.196169 (E_RNA) where: Base-Base interactions energy: -204.778 where: short stacking energy: -88.711 Base-Backbone interact. energy: -0.881 local terms energy: -120.537178 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.253 (S_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: 486 Temperature: 1.200000 Total energy: -324.802105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.802105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.098879 (E_RNA) where: Base-Base interactions energy: -213.515 where: short stacking energy: -87.153 Base-Backbone interact. energy: -0.261 local terms energy: -111.323404 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -313.349149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.349149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.669464 (E_RNA) where: Base-Base interactions energy: -201.287 where: short stacking energy: -83.563 Base-Backbone interact. energy: -0.371 local terms energy: -112.011683 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.320 (S_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: 486 Temperature: 1.300000 Total energy: -324.910717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.910717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.211274 (E_RNA) where: Base-Base interactions energy: -207.889 where: short stacking energy: -86.275 Base-Backbone interact. energy: 0.285 local terms energy: -117.607061 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. 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: -298.908901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.908901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.266239 (E_RNA) where: Base-Base interactions energy: -196.033 where: short stacking energy: -71.621 Base-Backbone interact. energy: 1.271 local terms energy: -104.504818 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -375.551470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.551470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.600494 (E_RNA) where: Base-Base interactions energy: -236.888 where: short stacking energy: -103.535 Base-Backbone interact. energy: -1.771 local terms energy: -136.941817 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -358.308895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.308895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.465543 (E_RNA) where: Base-Base interactions energy: -233.045 where: short stacking energy: -103.568 Base-Backbone interact. energy: -0.527 local terms energy: -124.893888 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.157 (S_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: 487 Temperature: 1.000000 Total energy: -354.083833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.083833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.120282 (E_RNA) where: Base-Base interactions energy: -228.727 where: short stacking energy: -99.195 Base-Backbone interact. energy: -0.236 local terms energy: -125.157291 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -354.077107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.077107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.126751 (E_RNA) where: Base-Base interactions energy: -223.459 where: short stacking energy: -95.902 Base-Backbone interact. energy: -1.921 local terms energy: -128.747458 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.050 (S_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: 487 Temperature: 1.100000 Total energy: -337.993070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.993070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.773047 (E_RNA) where: Base-Base interactions energy: -221.974 where: short stacking energy: -99.583 Base-Backbone interact. energy: -0.165 local terms energy: -116.633569 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -330.040523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.040523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.343753 (E_RNA) where: Base-Base interactions energy: -207.803 where: short stacking energy: -81.152 Base-Backbone interact. energy: -0.219 local terms energy: -122.322124 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -334.616761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.616761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.779923 (E_RNA) where: Base-Base interactions energy: -216.025 where: short stacking energy: -85.279 Base-Backbone interact. energy: -0.620 local terms energy: -118.134301 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.163 (S_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: 487 Temperature: 1.250000 Total energy: -314.027716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.027716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.361147 (E_RNA) where: Base-Base interactions energy: -206.856 where: short stacking energy: -80.628 Base-Backbone interact. energy: -1.142 local terms energy: -106.363410 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -313.576557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.576557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.659067 (E_RNA) where: Base-Base interactions energy: -200.602 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.203 local terms energy: -112.854344 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -312.794538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.794538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.610593 (E_RNA) where: Base-Base interactions energy: -210.376 where: short stacking energy: -78.843 Base-Backbone interact. energy: -0.696 local terms energy: -102.538195 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -16.001 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -378.458875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.458875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.749886 (E_RNA) where: Base-Base interactions energy: -237.566 where: short stacking energy: -105.294 Base-Backbone interact. energy: -0.229 local terms energy: -140.954850 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -367.697894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.697894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.826439 (E_RNA) where: Base-Base interactions energy: -232.128 where: short stacking energy: -106.648 Base-Backbone interact. energy: -0.396 local terms energy: -135.303373 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -359.382619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.382619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.474298 (E_RNA) where: Base-Base interactions energy: -225.662 where: short stacking energy: -97.115 Base-Backbone interact. energy: -1.249 local terms energy: -132.563255 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -349.592777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.592777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.629905 (E_RNA) where: Base-Base interactions energy: -230.148 where: short stacking energy: -99.854 Base-Backbone interact. energy: -0.753 local terms energy: -118.728796 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -338.140109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.140109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.426846 (E_RNA) where: Base-Base interactions energy: -219.177 where: short stacking energy: -98.520 Base-Backbone interact. energy: -0.111 local terms energy: -119.138999 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -341.087882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.087882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.465852 (E_RNA) where: Base-Base interactions energy: -215.632 where: short stacking energy: -88.648 Base-Backbone interact. energy: -0.978 local terms energy: -124.855849 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -319.586598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.586598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.802427 (E_RNA) where: Base-Base interactions energy: -203.884 where: short stacking energy: -83.497 Base-Backbone interact. energy: -0.422 local terms energy: -115.496379 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.216 (S_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: 488 Temperature: 1.250000 Total energy: -315.086781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.086781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.143772 (E_RNA) where: Base-Base interactions energy: -208.985 where: short stacking energy: -88.608 Base-Backbone interact. energy: 0.632 local terms energy: -106.790286 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -320.245565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.245565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.345765 (E_RNA) where: Base-Base interactions energy: -202.630 where: short stacking energy: -83.557 Base-Backbone interact. energy: 1.076 local terms energy: -118.791390 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -299.812104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.812104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.072072 (E_RNA) where: Base-Base interactions energy: -201.174 where: short stacking energy: -78.649 Base-Backbone interact. energy: -0.709 local terms energy: -98.188942 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -377.056695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.056695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.196595 (E_RNA) where: Base-Base interactions energy: -239.793 where: short stacking energy: -106.817 Base-Backbone interact. energy: -1.102 local terms energy: -136.302080 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -362.762168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.762168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.125656 (E_RNA) where: Base-Base interactions energy: -236.954 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.204 local terms energy: -125.967530 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.363 (S_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: -352.052848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.052848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.170516 (E_RNA) where: Base-Base interactions energy: -223.631 where: short stacking energy: -93.925 Base-Backbone interact. energy: -0.737 local terms energy: -127.803022 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -347.736244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.736244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.790645 (E_RNA) where: Base-Base interactions energy: -232.976 where: short stacking energy: -97.907 Base-Backbone interact. energy: -0.847 local terms energy: -113.967032 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -336.419031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.419031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.485719 (E_RNA) where: Base-Base interactions energy: -214.051 where: short stacking energy: -86.407 Base-Backbone interact. energy: -0.170 local terms energy: -122.265362 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -326.827210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.827210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.001474 (E_RNA) where: Base-Base interactions energy: -217.974 where: short stacking energy: -90.934 Base-Backbone interact. energy: -0.282 local terms energy: -108.744670 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -319.988864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.988864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.478099 (E_RNA) where: Base-Base interactions energy: -210.164 where: short stacking energy: -90.656 Base-Backbone interact. energy: -0.128 local terms energy: -110.186484 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.489 (S_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: -310.481056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.481056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.932840 (E_RNA) where: Base-Base interactions energy: -203.349 where: short stacking energy: -87.241 Base-Backbone interact. energy: -0.902 local terms energy: -106.681629 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -312.900890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.900890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.168709 (E_RNA) where: Base-Base interactions energy: -200.281 where: short stacking energy: -83.115 Base-Backbone interact. energy: -0.512 local terms energy: -112.375671 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -293.107846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.107846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.151491 (E_RNA) where: Base-Base interactions energy: -191.869 where: short stacking energy: -75.291 Base-Backbone interact. energy: -0.061 local terms energy: -101.221545 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -367.751452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.751452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.751631 (E_RNA) where: Base-Base interactions energy: -234.763 where: short stacking energy: -105.500 Base-Backbone interact. energy: -0.223 local terms energy: -132.765829 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -31.789 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: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -361.928838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.928838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.316256 (E_RNA) where: Base-Base interactions energy: -227.942 where: short stacking energy: -103.609 Base-Backbone interact. energy: -1.462 local terms energy: -132.911960 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -354.771184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.771184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.354001 (E_RNA) where: Base-Base interactions energy: -227.751 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.272 local terms energy: -127.330120 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -346.772602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.772602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.863404 (E_RNA) where: Base-Base interactions energy: -216.154 where: short stacking energy: -93.879 Base-Backbone interact. energy: -0.809 local terms energy: -129.899931 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.091 (S_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: 490 Temperature: 1.100000 Total energy: -344.522656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.522656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.548809 (E_RNA) where: Base-Base interactions energy: -221.552 where: short stacking energy: -100.259 Base-Backbone interact. energy: -0.175 local terms energy: -122.821868 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -332.385122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.385122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.451026 (E_RNA) where: Base-Base interactions energy: -212.742 where: short stacking energy: -85.361 Base-Backbone interact. energy: -0.801 local terms energy: -118.907595 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -318.227507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.227507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.574393 (E_RNA) where: Base-Base interactions energy: -198.828 where: short stacking energy: -86.695 Base-Backbone interact. energy: -0.153 local terms energy: -119.593760 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.347 (S_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: 490 Temperature: 1.250000 Total energy: -319.687378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.687378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.125646 (E_RNA) where: Base-Base interactions energy: -208.244 where: short stacking energy: -87.325 Base-Backbone interact. energy: -0.224 local terms energy: -111.657302 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -303.357227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.357227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.411539 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -78.197 Base-Backbone interact. energy: -1.554 local terms energy: -100.265181 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -311.793747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.793747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.919845 (E_RNA) where: Base-Base interactions energy: -205.049 where: short stacking energy: -83.255 Base-Backbone interact. energy: -0.001 local terms energy: -106.869746 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -379.393217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.393217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.548846 (E_RNA) where: Base-Base interactions energy: -242.748 where: short stacking energy: -103.196 Base-Backbone interact. energy: -0.269 local terms energy: -136.531185 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -360.641495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.641495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.003219 (E_RNA) where: Base-Base interactions energy: -232.739 where: short stacking energy: -98.642 Base-Backbone interact. energy: 0.229 local terms energy: -128.492561 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -356.940016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.940016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.096283 (E_RNA) where: Base-Base interactions energy: -228.060 where: short stacking energy: -104.907 Base-Backbone interact. energy: -1.200 local terms energy: -127.836107 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -340.793011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.793011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.877332 (E_RNA) where: Base-Base interactions energy: -229.445 where: short stacking energy: -102.821 Base-Backbone interact. energy: -0.145 local terms energy: -111.287287 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -341.184563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.184563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.238001 (E_RNA) where: Base-Base interactions energy: -212.194 where: short stacking energy: -85.902 Base-Backbone interact. energy: -0.793 local terms energy: -128.251227 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -329.276602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.276602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.357564 (E_RNA) where: Base-Base interactions energy: -214.737 where: short stacking energy: -86.357 Base-Backbone interact. energy: -0.438 local terms energy: -114.183075 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -327.731911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.731911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.012682 (E_RNA) where: Base-Base interactions energy: -215.271 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.864 local terms energy: -111.877925 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -307.197721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.197721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.400902 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -84.513 Base-Backbone interact. energy: -0.363 local terms energy: -105.959824 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -312.738168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.738168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.049531 (E_RNA) where: Base-Base interactions energy: -202.665 where: short stacking energy: -79.931 Base-Backbone interact. energy: -2.597 local terms energy: -107.787861 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -302.864256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.864256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.942825 (E_RNA) where: Base-Base interactions energy: -200.652 where: short stacking energy: -76.614 Base-Backbone interact. energy: -0.364 local terms energy: -101.926389 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -360.652973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.652973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.743057 (E_RNA) where: Base-Base interactions energy: -227.919 where: short stacking energy: -98.445 Base-Backbone interact. energy: 0.162 local terms energy: -132.985538 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -364.208384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.208384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.552646 (E_RNA) where: Base-Base interactions energy: -234.571 where: short stacking energy: -101.557 Base-Backbone interact. energy: -0.134 local terms energy: -129.847845 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -351.064398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.064398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.415740 (E_RNA) where: Base-Base interactions energy: -218.877 where: short stacking energy: -100.460 Base-Backbone interact. energy: -0.694 local terms energy: -131.844057 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.351 (S_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: -365.005680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.005680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.142053 (E_RNA) where: Base-Base interactions energy: -226.375 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.738 local terms energy: -138.028909 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -345.701888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.701888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.089165 (E_RNA) where: Base-Base interactions energy: -226.918 where: short stacking energy: -95.513 Base-Backbone interact. energy: -1.259 local terms energy: -117.911555 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -339.762759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.762759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.294772 (E_RNA) where: Base-Base interactions energy: -223.079 where: short stacking energy: -99.199 Base-Backbone interact. energy: 0.771 local terms energy: -117.986564 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -325.616705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.616705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.699408 (E_RNA) where: Base-Base interactions energy: -212.669 where: short stacking energy: -88.180 Base-Backbone interact. energy: -0.548 local terms energy: -112.482523 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -315.021161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.021161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.192620 (E_RNA) where: Base-Base interactions energy: -220.629 where: short stacking energy: -96.744 Base-Backbone interact. energy: -0.254 local terms energy: -94.309594 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -323.134835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.134835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.528488 (E_RNA) where: Base-Base interactions energy: -211.318 where: short stacking energy: -89.127 Base-Backbone interact. energy: -0.031 local terms energy: -112.178892 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -307.216070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.216070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.470431 (E_RNA) where: Base-Base interactions energy: -195.951 where: short stacking energy: -80.573 Base-Backbone interact. energy: 0.351 local terms energy: -111.870557 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -359.384999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.384999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.469820 (E_RNA) where: Base-Base interactions energy: -229.753 where: short stacking energy: -103.516 Base-Backbone interact. energy: 0.989 local terms energy: -130.705252 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.085 (S_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: 493 Temperature: 0.950000 Total energy: -366.094473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.094473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.197215 (E_RNA) where: Base-Base interactions energy: -233.324 where: short stacking energy: -103.873 Base-Backbone interact. energy: -0.906 local terms energy: -131.967587 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -358.871396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.871396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.004926 (E_RNA) where: Base-Base interactions energy: -224.523 where: short stacking energy: -97.008 Base-Backbone interact. energy: 0.013 local terms energy: -134.494682 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -346.513761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.513761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.565498 (E_RNA) where: Base-Base interactions energy: -219.146 where: short stacking energy: -93.203 Base-Backbone interact. energy: -1.488 local terms energy: -125.931788 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -342.274203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.274203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.476221 (E_RNA) where: Base-Base interactions energy: -216.205 where: short stacking energy: -92.868 Base-Backbone interact. energy: -0.155 local terms energy: -126.116776 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -322.355836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.355836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.601497 (E_RNA) where: Base-Base interactions energy: -209.348 where: short stacking energy: -80.633 Base-Backbone interact. energy: -0.222 local terms energy: -113.031685 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -318.572311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.572311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.151703 (E_RNA) where: Base-Base interactions energy: -214.467 where: short stacking energy: -85.389 Base-Backbone interact. energy: -1.211 local terms energy: -103.473472 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.579 (S_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: 493 Temperature: 1.250000 Total energy: -309.435948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.435948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.879007 (E_RNA) where: Base-Base interactions energy: -201.734 where: short stacking energy: -83.987 Base-Backbone interact. energy: 0.142 local terms energy: -108.287101 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -313.184550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.184550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.349067 (E_RNA) where: Base-Base interactions energy: -207.767 where: short stacking energy: -92.211 Base-Backbone interact. energy: -0.443 local terms energy: -105.139041 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.165 (S_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: 493 Temperature: 1.350000 Total energy: -302.611767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.611767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.773322 (E_RNA) where: Base-Base interactions energy: -193.347 where: short stacking energy: -74.826 Base-Backbone interact. energy: -0.539 local terms energy: -108.887427 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 0.162 (S_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: 494 Temperature: 0.900000 Total energy: -380.541350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.541350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.634388 (E_RNA) where: Base-Base interactions energy: -234.274 where: short stacking energy: -104.479 Base-Backbone interact. energy: -1.401 local terms energy: -144.959647 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -359.411703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.411703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.801238 (E_RNA) where: Base-Base interactions energy: -232.816 where: short stacking energy: -104.613 Base-Backbone interact. energy: -0.656 local terms energy: -126.329180 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -352.779427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.779427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.816560 (E_RNA) where: Base-Base interactions energy: -226.682 where: short stacking energy: -101.169 Base-Backbone interact. energy: -1.542 local terms energy: -124.592654 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -349.671276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.671276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.109505 (E_RNA) where: Base-Base interactions energy: -227.398 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.285 local terms energy: -122.426533 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -340.497344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.497344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.586700 (E_RNA) where: Base-Base interactions energy: -226.004 where: short stacking energy: -93.491 Base-Backbone interact. energy: -0.567 local terms energy: -114.016032 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.089 (S_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: 494 Temperature: 1.150000 Total energy: -328.439854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.439854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.513664 (E_RNA) where: Base-Base interactions energy: -219.788 where: short stacking energy: -94.785 Base-Backbone interact. energy: -0.186 local terms energy: -108.539895 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -329.290719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.290719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.452849 (E_RNA) where: Base-Base interactions energy: -213.243 where: short stacking energy: -88.582 Base-Backbone interact. energy: -0.715 local terms energy: -115.494005 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -319.774323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.774323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.836297 (E_RNA) where: Base-Base interactions energy: -212.335 where: short stacking energy: -87.493 Base-Backbone interact. energy: -0.294 local terms energy: -107.207949 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -308.681050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.681050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.285104 (E_RNA) where: Base-Base interactions energy: -211.520 where: short stacking energy: -86.983 Base-Backbone interact. energy: -1.588 local terms energy: -96.177846 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -300.279984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.279984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.373346 (E_RNA) where: Base-Base interactions energy: -191.425 where: short stacking energy: -72.265 Base-Backbone interact. energy: 0.273 local terms energy: -109.220915 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.093 (S_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: 495 Temperature: 0.900000 Total energy: -376.644474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.644474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.743504 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -102.661 Base-Backbone interact. energy: -0.442 local terms energy: -139.558212 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.099 (S_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: 495 Temperature: 0.950000 Total energy: -359.320135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.320135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.455627 (E_RNA) where: Base-Base interactions energy: -229.762 where: short stacking energy: -100.448 Base-Backbone interact. energy: -0.401 local terms energy: -129.292281 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -347.095522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.095522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.257155 (E_RNA) where: Base-Base interactions energy: -220.415 where: short stacking energy: -101.532 Base-Backbone interact. energy: 0.605 local terms energy: -127.447319 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -341.382172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.382172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.401580 (E_RNA) where: Base-Base interactions energy: -216.249 where: short stacking energy: -87.043 Base-Backbone interact. energy: -1.758 local terms energy: -123.394620 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -338.380370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.380370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.674069 (E_RNA) where: Base-Base interactions energy: -223.393 where: short stacking energy: -103.443 Base-Backbone interact. energy: -0.150 local terms energy: -115.131251 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -338.061963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.061963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.178062 (E_RNA) where: Base-Base interactions energy: -219.739 where: short stacking energy: -96.247 Base-Backbone interact. energy: 0.612 local terms energy: -119.051645 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -318.549449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.549449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.745518 (E_RNA) where: Base-Base interactions energy: -201.439 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.933 local terms energy: -116.373514 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -319.927290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.927290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.016065 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -85.568 Base-Backbone interact. energy: -0.258 local terms energy: -116.962029 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -24.125 Dist. restrs. and SS energy: 0.089 (S_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: 495 Temperature: 1.300000 Total energy: -321.584512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.584512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.660743 (E_RNA) where: Base-Base interactions energy: -209.997 where: short stacking energy: -87.587 Base-Backbone interact. energy: -0.375 local terms energy: -111.288111 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -307.100699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.100699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.190882 (E_RNA) where: Base-Base interactions energy: -201.124 where: short stacking energy: -80.498 Base-Backbone interact. energy: 1.054 local terms energy: -107.120930 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.090 (S_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: 496 Temperature: 0.900000 Total energy: -368.519273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.519273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.670833 (E_RNA) where: Base-Base interactions energy: -242.149 where: short stacking energy: -110.729 Base-Backbone interact. energy: -0.482 local terms energy: -126.039419 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -371.399384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.399384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.560277 (E_RNA) where: Base-Base interactions energy: -237.214 where: short stacking energy: -107.208 Base-Backbone interact. energy: -0.367 local terms energy: -133.978634 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -351.625504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.625504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.892400 (E_RNA) where: Base-Base interactions energy: -226.933 where: short stacking energy: -91.893 Base-Backbone interact. energy: -1.055 local terms energy: -123.903885 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -365.500440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.500440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.739919 (E_RNA) where: Base-Base interactions energy: -222.918 where: short stacking energy: -96.395 Base-Backbone interact. energy: -0.440 local terms energy: -142.381668 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.239 (S_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: 496 Temperature: 1.100000 Total energy: -346.212784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.212784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.234045 (E_RNA) where: Base-Base interactions energy: -225.822 where: short stacking energy: -101.335 Base-Backbone interact. energy: -0.397 local terms energy: -120.014209 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.021 (S_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: 496 Temperature: 1.150000 Total energy: -339.509165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.509165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.059999 (E_RNA) where: Base-Base interactions energy: -215.897 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.396 local terms energy: -123.766813 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -325.184702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.184702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.334212 (E_RNA) where: Base-Base interactions energy: -215.493 where: short stacking energy: -87.978 Base-Backbone interact. energy: -0.298 local terms energy: -109.543143 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -320.979410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.979410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.115770 (E_RNA) where: Base-Base interactions energy: -205.958 where: short stacking energy: -78.706 Base-Backbone interact. energy: 0.077 local terms energy: -115.235112 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.136 (S_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: 496 Temperature: 1.300000 Total energy: -311.019124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.019124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.434194 (E_RNA) where: Base-Base interactions energy: -205.872 where: short stacking energy: -87.118 Base-Backbone interact. energy: -0.242 local terms energy: -105.319696 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -306.186672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.186672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.346503 (E_RNA) where: Base-Base interactions energy: -200.792 where: short stacking energy: -82.654 Base-Backbone interact. energy: -0.119 local terms energy: -105.436138 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -387.859080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.859080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.912054 (E_RNA) where: Base-Base interactions energy: -249.606 where: short stacking energy: -109.252 Base-Backbone interact. energy: -0.763 local terms energy: -137.543231 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -369.567435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.567435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.625307 (E_RNA) where: Base-Base interactions energy: -243.026 where: short stacking energy: -110.720 Base-Backbone interact. energy: 0.825 local terms energy: -127.424349 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -350.633285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.633285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.681759 (E_RNA) where: Base-Base interactions energy: -224.673 where: short stacking energy: -94.934 Base-Backbone interact. energy: -0.852 local terms energy: -125.157240 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -352.245314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.245314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.403557 (E_RNA) where: Base-Base interactions energy: -231.111 where: short stacking energy: -101.855 Base-Backbone interact. energy: 0.866 local terms energy: -122.158809 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.158 (S_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: 497 Temperature: 1.100000 Total energy: -333.002854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.002854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.324691 (E_RNA) where: Base-Base interactions energy: -209.950 where: short stacking energy: -92.888 Base-Backbone interact. energy: -1.216 local terms energy: -122.158158 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -330.721180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.721180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.995219 (E_RNA) where: Base-Base interactions energy: -215.557 where: short stacking energy: -87.921 Base-Backbone interact. energy: -0.366 local terms energy: -115.071727 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -329.831283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.831283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.114050 (E_RNA) where: Base-Base interactions energy: -204.171 where: short stacking energy: -91.812 Base-Backbone interact. energy: -0.093 local terms energy: -125.850258 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -323.666213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.666213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.669551 (E_RNA) where: Base-Base interactions energy: -206.058 where: short stacking energy: -89.320 Base-Backbone interact. energy: -0.466 local terms energy: -117.145164 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -319.150927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.150927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.393782 (E_RNA) where: Base-Base interactions energy: -198.962 where: short stacking energy: -77.219 Base-Backbone interact. energy: -0.092 local terms energy: -120.339334 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -311.095863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.095863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.239130 (E_RNA) where: Base-Base interactions energy: -215.353 where: short stacking energy: -92.018 Base-Backbone interact. energy: 1.522 local terms energy: -97.408056 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -378.646169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.646169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.894168 (E_RNA) where: Base-Base interactions energy: -244.177 where: short stacking energy: -114.092 Base-Backbone interact. energy: -0.151 local terms energy: -134.565804 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.248 (S_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: 498 Temperature: 0.950000 Total energy: -366.880287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.880287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.719326 (E_RNA) where: Base-Base interactions energy: -231.128 where: short stacking energy: -106.652 Base-Backbone interact. energy: -1.204 local terms energy: -135.387180 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -352.037231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.037231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.106469 (E_RNA) where: Base-Base interactions energy: -223.998 where: short stacking energy: -99.444 Base-Backbone interact. energy: 2.219 local terms energy: -130.328111 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -341.001076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.001076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.366788 (E_RNA) where: Base-Base interactions energy: -222.859 where: short stacking energy: -91.943 Base-Backbone interact. energy: -0.739 local terms energy: -117.769288 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -335.848690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.848690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.010697 (E_RNA) where: Base-Base interactions energy: -216.147 where: short stacking energy: -88.971 Base-Backbone interact. energy: -0.123 local terms energy: -119.741134 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.162 (S_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: 498 Temperature: 1.150000 Total energy: -337.847872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.847872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.231979 (E_RNA) where: Base-Base interactions energy: -219.335 where: short stacking energy: -92.899 Base-Backbone interact. energy: -0.029 local terms energy: -118.867350 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -329.943305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.943305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.203774 (E_RNA) where: Base-Base interactions energy: -215.197 where: short stacking energy: -90.878 Base-Backbone interact. energy: -0.755 local terms energy: -114.251936 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -320.647905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.647905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.894158 (E_RNA) where: Base-Base interactions energy: -213.651 where: short stacking energy: -88.130 Base-Backbone interact. energy: 0.050 local terms energy: -107.293222 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -335.639736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.639736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.675138 (E_RNA) where: Base-Base interactions energy: -215.383 where: short stacking energy: -88.692 Base-Backbone interact. energy: -0.139 local terms energy: -120.153340 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.035 (S_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: 498 Temperature: 1.350000 Total energy: -308.176657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.176657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.535833 (E_RNA) where: Base-Base interactions energy: -196.758 where: short stacking energy: -75.247 Base-Backbone interact. energy: 1.121 local terms energy: -112.898262 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -366.743607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.743607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.743607 (E_RNA) where: Base-Base interactions energy: -226.377 where: short stacking energy: -101.373 Base-Backbone interact. energy: -0.275 local terms energy: -140.092213 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -367.927877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.927877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.064748 (E_RNA) where: Base-Base interactions energy: -226.656 where: short stacking energy: -100.689 Base-Backbone interact. energy: -1.386 local terms energy: -140.023000 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -352.636613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.636613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.891514 (E_RNA) where: Base-Base interactions energy: -222.856 where: short stacking energy: -96.962 Base-Backbone interact. energy: -1.355 local terms energy: -128.679943 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -351.671846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.671846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.878833 (E_RNA) where: Base-Base interactions energy: -223.183 where: short stacking energy: -98.472 Base-Backbone interact. energy: -0.208 local terms energy: -128.487830 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -336.721140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.721140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.874983 (E_RNA) where: Base-Base interactions energy: -219.849 where: short stacking energy: -90.842 Base-Backbone interact. energy: -0.032 local terms energy: -116.993734 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -341.283359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.283359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.491716 (E_RNA) where: Base-Base interactions energy: -219.786 where: short stacking energy: -95.213 Base-Backbone interact. energy: -1.590 local terms energy: -120.115728 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -315.656725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.656725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.700112 (E_RNA) where: Base-Base interactions energy: -197.779 where: short stacking energy: -82.044 Base-Backbone interact. energy: 0.746 local terms energy: -119.666951 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -307.551264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.551264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.288894 (E_RNA) where: Base-Base interactions energy: -199.217 where: short stacking energy: -78.178 Base-Backbone interact. energy: -0.677 local terms energy: -108.395055 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -316.162459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.162459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.512995 (E_RNA) where: Base-Base interactions energy: -202.971 where: short stacking energy: -87.919 Base-Backbone interact. energy: 1.004 local terms energy: -114.546310 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -306.379237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.379237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.684475 (E_RNA) where: Base-Base interactions energy: -201.118 where: short stacking energy: -85.873 Base-Backbone interact. energy: -0.036 local terms energy: -105.530752 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -367.815265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.815265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.027116 (E_RNA) where: Base-Base interactions energy: -235.158 where: short stacking energy: -106.588 Base-Backbone interact. energy: -0.013 local terms energy: -132.855419 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -363.067316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.067316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.292961 (E_RNA) where: Base-Base interactions energy: -234.669 where: short stacking energy: -109.824 Base-Backbone interact. energy: -0.189 local terms energy: -128.435555 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -357.300344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.300344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.319309 (E_RNA) where: Base-Base interactions energy: -233.034 where: short stacking energy: -99.587 Base-Backbone interact. energy: -2.037 local terms energy: -122.247906 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -352.613450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.613450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.914589 (E_RNA) where: Base-Base interactions energy: -231.973 where: short stacking energy: -96.722 Base-Backbone interact. energy: -2.224 local terms energy: -118.717494 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.301 (S_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: 500 Temperature: 1.100000 Total energy: -340.429180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.429180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.575414 (E_RNA) where: Base-Base interactions energy: -212.660 where: short stacking energy: -92.641 Base-Backbone interact. energy: 0.328 local terms energy: -128.243714 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -333.951882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.951882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.006250 (E_RNA) where: Base-Base interactions energy: -209.930 where: short stacking energy: -90.935 Base-Backbone interact. energy: -0.113 local terms energy: -123.963868 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -318.182707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.182707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.400796 (E_RNA) where: Base-Base interactions energy: -210.277 where: short stacking energy: -88.409 Base-Backbone interact. energy: 1.649 local terms energy: -109.773406 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -318.386718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.386718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.111118 (E_RNA) where: Base-Base interactions energy: -207.752 where: short stacking energy: -88.526 Base-Backbone interact. energy: -0.216 local terms energy: -111.142821 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -315.002527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.002527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.103387 (E_RNA) where: Base-Base interactions energy: -198.102 where: short stacking energy: -80.747 Base-Backbone interact. energy: -0.791 local terms energy: -116.209619 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -303.161762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.161762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.463007 (E_RNA) where: Base-Base interactions energy: -205.819 where: short stacking energy: -81.816 Base-Backbone interact. energy: -0.312 local terms energy: -97.332161 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -376.711234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.711234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.767317 (E_RNA) where: Base-Base interactions energy: -240.496 where: short stacking energy: -93.178 Base-Backbone interact. energy: -0.823 local terms energy: -135.448488 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.056 (S_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: 501 Temperature: 0.950000 Total energy: -359.364960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.364960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.439235 (E_RNA) where: Base-Base interactions energy: -228.010 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.007 local terms energy: -131.422584 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.074 (S_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: 501 Temperature: 1.000000 Total energy: -357.433866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.433866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.702835 (E_RNA) where: Base-Base interactions energy: -224.744 where: short stacking energy: -98.535 Base-Backbone interact. energy: -0.098 local terms energy: -132.861361 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -335.535136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.535136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.780231 (E_RNA) where: Base-Base interactions energy: -216.847 where: short stacking energy: -92.914 Base-Backbone interact. energy: 0.118 local terms energy: -119.051155 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -337.136764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.136764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.252590 (E_RNA) where: Base-Base interactions energy: -222.620 where: short stacking energy: -91.541 Base-Backbone interact. energy: 1.115 local terms energy: -115.747503 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.116 (S_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: 501 Temperature: 1.150000 Total energy: -337.889392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.889392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.017887 (E_RNA) where: Base-Base interactions energy: -221.365 where: short stacking energy: -91.808 Base-Backbone interact. energy: 0.046 local terms energy: -116.698704 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -321.167400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.167400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.340659 (E_RNA) where: Base-Base interactions energy: -210.976 where: short stacking energy: -85.593 Base-Backbone interact. energy: -0.205 local terms energy: -110.159886 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.173 (S_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: 501 Temperature: 1.250000 Total energy: -319.057957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.057957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.304354 (E_RNA) where: Base-Base interactions energy: -203.675 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.205 local terms energy: -115.424386 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -311.684426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.684426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.887692 (E_RNA) where: Base-Base interactions energy: -205.198 where: short stacking energy: -87.386 Base-Backbone interact. energy: -0.825 local terms energy: -105.864384 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -314.942848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.942848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.211173 (E_RNA) where: Base-Base interactions energy: -205.334 where: short stacking energy: -89.265 Base-Backbone interact. energy: -0.987 local terms energy: -108.889450 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 30320580 moves confirmed later: 36427009 all moves confirmed: 66747589 percent of confirmed moves: 8.343449 current total energy: -334.214616 recalc. total energy: -334.214616 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 30306383 moves confirmed later: 36352606 all moves confirmed: 66658989 percent of confirmed moves: 8.332374 current total energy: -298.246634 recalc. total energy: -298.246634 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 30924919 moves confirmed later: 37266091 all moves confirmed: 68191010 percent of confirmed moves: 8.523876 current total energy: -329.100624 recalc. total energy: -329.100624 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 30581290 moves confirmed later: 36788756 all moves confirmed: 67370046 percent of confirmed moves: 8.421256 current total energy: -298.076864 recalc. total energy: -298.076864 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 30200864 moves confirmed later: 36233229 all moves confirmed: 66434093 percent of confirmed moves: 8.304262 current total energy: -289.148088 recalc. total energy: -289.148088 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 30451162 moves confirmed later: 36564791 all moves confirmed: 67015953 percent of confirmed moves: 8.376994 current total energy: -278.755211 recalc. total energy: -278.755211 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 30378739 moves confirmed later: 36515860 all moves confirmed: 66894599 percent of confirmed moves: 8.361825 current total energy: -262.685270 recalc. total energy: -262.685270 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 30127916 moves confirmed later: 36140627 all moves confirmed: 66268543 percent of confirmed moves: 8.283568 current total energy: -275.579811 recalc. total energy: -275.579811 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 30535337 moves confirmed later: 36713520 all moves confirmed: 67248857 percent of confirmed moves: 8.406107 current total energy: -222.842677 recalc. total energy: -222.842677 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 30385753 moves confirmed later: 36518911 all moves confirmed: 66904664 percent of confirmed moves: 8.363083 current total energy: -219.489964 recalc. total energy: -219.489964 Time of doing 8000000 iterations: 4501.237 seconds