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/ID_540-9f5308e4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_540-9f5308e4/inputs/seq.fa: 2 curr_seq: _GUAGUGAUACAAUCAUAGCUC_ curr_seq: _GAGCUAUGAUUGUAUCACUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUAGUGAUACAAUCAUAGCUC chainId: B, chainSeq: GAGCUAUGAUUGUAUCACUAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_540-9f5308e4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_540-9f5308e4/inputs/seq.fa: 2 curr_seq: _GUAGUGAUACAAUCAUAGCUC_ curr_seq: _GAGCUAUGAUUGUAUCACUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUAGUGAUACAAUCAUAGCUC chainId: B, chainSeq: GAGCUAUGAUUGUAUCACUAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_540-9f5308e4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_540-9f5308e4/inputs/seq.fa: 2 curr_seq: _GUAGUGAUACAAUCAUAGCUC_ curr_seq: _GAGCUAUGAUUGUAUCACUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUAGUGAUACAAUCAUAGCUC chainId: B, chainSeq: GAGCUAUGAUUGUAUCACUAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_540-9f5308e4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_540-9f5308e4/inputs/seq.fa: 2 curr_seq: _GUAGUGAUACAAUCAUAGCUC_ curr_seq: _GAGCUAUGAUUGUAUCACUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUAGUGAUACAAUCAUAGCUC chainId: B, chainSeq: GAGCUAUGAUUGUAUCACUAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_540-9f5308e4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_540-9f5308e4/inputs/seq.fa: 2 curr_seq: _GUAGUGAUACAAUCAUAGCUC_ curr_seq: _GAGCUAUGAUUGUAUCACUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUAGUGAUACAAUCAUAGCUC chainId: B, chainSeq: GAGCUAUGAUUGUAUCACUAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_540-9f5308e4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_540-9f5308e4/inputs/seq.fa: 2 curr_seq: _GUAGUGAUACAAUCAUAGCUC_ curr_seq: _GAGCUAUGAUUGUAUCACUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUAGUGAUACAAUCAUAGCUC chainId: B, chainSeq: GAGCUAUGAUUGUAUCACUAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_540-9f5308e4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_540-9f5308e4/inputs/seq.fa: 2 curr_seq: _GUAGUGAUACAAUCAUAGCUC_ curr_seq: _GAGCUAUGAUUGUAUCACUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUAGUGAUACAAUCAUAGCUC chainId: B, chainSeq: GAGCUAUGAUUGUAUCACUAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_540-9f5308e4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_540-9f5308e4/inputs/seq.fa: 2 curr_seq: _GUAGUGAUACAAUCAUAGCUC_ curr_seq: _GAGCUAUGAUUGUAUCACUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUAGUGAUACAAUCAUAGCUC chainId: B, chainSeq: GAGCUAUGAUUGUAUCACUAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_540-9f5308e4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_540-9f5308e4/inputs/seq.fa: 2 curr_seq: _GUAGUGAUACAAUCAUAGCUC_ curr_seq: _GAGCUAUGAUUGUAUCACUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUAGUGAUACAAUCAUAGCUC chainId: B, chainSeq: GAGCUAUGAUUGUAUCACUAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_540-9f5308e4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_540-9f5308e4/inputs/seq.fa: 2 curr_seq: _GUAGUGAUACAAUCAUAGCUC_ curr_seq: _GAGCUAUGAUUGUAUCACUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUAGUGAUACAAUCAUAGCUC chainId: B, chainSeq: GAGCUAUGAUUGUAUCACUAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 658.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619109 (E_RNA) where: Base-Base interactions energy: 0.554 where: short stacking energy: 0.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 658.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619109 (E_RNA) where: Base-Base interactions energy: 0.554 where: short stacking energy: 0.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 658.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619109 (E_RNA) where: Base-Base interactions energy: 0.554 where: short stacking energy: 0.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 658.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619109 (E_RNA) where: Base-Base interactions energy: 0.554 where: short stacking energy: 0.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 658.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619109 (E_RNA) where: Base-Base interactions energy: 0.554 where: short stacking energy: 0.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 658.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619109 (E_RNA) where: Base-Base interactions energy: 0.554 where: short stacking energy: 0.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 658.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619109 (E_RNA) where: Base-Base interactions energy: 0.554 where: short stacking energy: 0.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 658.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619109 (E_RNA) where: Base-Base interactions energy: 0.554 where: short stacking energy: 0.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 658.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619109 (E_RNA) where: Base-Base interactions energy: 0.554 where: short stacking energy: 0.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 658.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619109 (E_RNA) where: Base-Base interactions energy: 0.554 where: short stacking energy: 0.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -329.614379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.614379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.168497 (E_RNA) where: Base-Base interactions energy: -227.311 where: short stacking energy: -72.174 Base-Backbone interact. energy: -0.099 local terms energy: -109.758870 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -376.719408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.719408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.584028 (E_RNA) where: Base-Base interactions energy: -265.156 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.505 local terms energy: -116.555092 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -357.221857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.221857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.192930 (E_RNA) where: Base-Base interactions energy: -252.881 where: short stacking energy: -88.123 Base-Backbone interact. energy: -0.200 local terms energy: -113.640000 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -302.046073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.046073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.199348 (E_RNA) where: Base-Base interactions energy: -197.790 where: short stacking energy: -75.749 Base-Backbone interact. energy: -0.561 local terms energy: -115.962283 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -329.630458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.630458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.025647 (E_RNA) where: Base-Base interactions energy: -236.079 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.118 local terms energy: -105.828772 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -260.608284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.608284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.281720 (E_RNA) where: Base-Base interactions energy: -173.647 where: short stacking energy: -75.775 Base-Backbone interact. energy: 0.927 local terms energy: -105.752796 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 16.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -441.612816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.612816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.320003 (E_RNA) where: Base-Base interactions energy: -316.249 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.395 local terms energy: -132.675918 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 7.707 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -342.405529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.405529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.297274 (E_RNA) where: Base-Base interactions energy: -237.680 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.077 local terms energy: -112.539779 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -244.188338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.188338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.712085 (E_RNA) where: Base-Base interactions energy: -186.772 where: short stacking energy: -58.118 Base-Backbone interact. energy: 3.643 local terms energy: -92.357641 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 29.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -261.996020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.996020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.620507 (E_RNA) where: Base-Base interactions energy: -184.509 where: short stacking energy: -75.962 Base-Backbone interact. energy: -0.884 local terms energy: -95.451769 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 16.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -335.072066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.072066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.105957 (E_RNA) where: Base-Base interactions energy: -224.989 where: short stacking energy: -79.753 Base-Backbone interact. energy: -0.084 local terms energy: -122.032287 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 12.034 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -379.164889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.164889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.518275 (E_RNA) where: Base-Base interactions energy: -267.037 where: short stacking energy: -87.666 Base-Backbone interact. energy: -0.730 local terms energy: -119.199207 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -386.608714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.608714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.062940 (E_RNA) where: Base-Base interactions energy: -280.476 where: short stacking energy: -95.361 Base-Backbone interact. energy: -0.376 local terms energy: -113.210712 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 7.454 (S_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: -390.449695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.449695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.344554 (E_RNA) where: Base-Base interactions energy: -276.647 where: short stacking energy: -99.949 Base-Backbone interact. energy: -0.553 local terms energy: -124.144488 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 10.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -371.524509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.524509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.305594 (E_RNA) where: Base-Base interactions energy: -265.918 where: short stacking energy: -93.694 Base-Backbone interact. energy: -1.529 local terms energy: -113.193713 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -459.040120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.965943 (E_RNA) where: Base-Base interactions energy: -329.260 where: short stacking energy: -121.268 Base-Backbone interact. energy: 0.635 local terms energy: -132.341402 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -313.184862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.184862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.389034 (E_RNA) where: Base-Base interactions energy: -234.024 where: short stacking energy: -78.020 Base-Backbone interact. energy: -0.972 local terms energy: -93.598637 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 13.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -406.588744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.588744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.694756 (E_RNA) where: Base-Base interactions energy: -296.706 where: short stacking energy: -93.153 Base-Backbone interact. energy: -0.042 local terms energy: -112.947040 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -322.466485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.466485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.723177 (E_RNA) where: Base-Base interactions energy: -231.306 where: short stacking energy: -86.177 Base-Backbone interact. energy: 0.210 local terms energy: -108.626889 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 17.257 (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: 3 Temperature: 1.350000 Total energy: -373.710210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.710210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.725990 (E_RNA) where: Base-Base interactions energy: -275.354 where: short stacking energy: -101.944 Base-Backbone interact. energy: -1.042 local terms energy: -106.330034 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 9.016 (S_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: 4 Temperature: 0.900000 Total energy: -390.105275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.105275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.252706 (E_RNA) where: Base-Base interactions energy: -295.395 where: short stacking energy: -101.765 Base-Backbone interact. energy: -0.107 local terms energy: -105.758138 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 11.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -388.601412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.601412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.130563 (E_RNA) where: Base-Base interactions energy: -274.503 where: short stacking energy: -110.536 Base-Backbone interact. energy: -0.416 local terms energy: -123.212303 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -378.466240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.466240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.506564 (E_RNA) where: Base-Base interactions energy: -272.023 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.241 local terms energy: -113.242754 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -393.066139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.066139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.274171 (E_RNA) where: Base-Base interactions energy: -293.374 where: short stacking energy: -105.188 Base-Backbone interact. energy: -1.501 local terms energy: -107.398265 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -462.370375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.370375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.256356 (E_RNA) where: Base-Base interactions energy: -341.870 where: short stacking energy: -115.418 Base-Backbone interact. energy: -0.016 local terms energy: -122.370463 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -344.388356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.388356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.551987 (E_RNA) where: Base-Base interactions energy: -250.951 where: short stacking energy: -81.378 Base-Backbone interact. energy: -0.456 local terms energy: -104.145088 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 11.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -421.087142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.087142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.679309 (E_RNA) where: Base-Base interactions energy: -305.198 where: short stacking energy: -115.973 Base-Backbone interact. energy: -0.002 local terms energy: -125.635360 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -300.148159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.148159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.405335 (E_RNA) where: Base-Base interactions energy: -219.429 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.597 local terms energy: -97.707401 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -22.422 Dist. restrs. and SS energy: 14.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -394.272402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.272402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.380029 (E_RNA) where: Base-Base interactions energy: -300.486 where: short stacking energy: -109.711 Base-Backbone interact. energy: -0.197 local terms energy: -102.697399 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 9.108 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -397.398872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.398872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.537055 (E_RNA) where: Base-Base interactions energy: -286.024 where: short stacking energy: -116.346 Base-Backbone interact. energy: 1.304 local terms energy: -125.212090 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 12.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -404.990817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.990817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.242199 (E_RNA) where: Base-Base interactions energy: -293.126 where: short stacking energy: -109.941 Base-Backbone interact. energy: -0.287 local terms energy: -119.419949 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -401.147413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.147413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.728391 (E_RNA) where: Base-Base interactions energy: -296.165 where: short stacking energy: -103.473 Base-Backbone interact. energy: -0.087 local terms energy: -113.560116 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -414.354662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.354662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.720201 (E_RNA) where: Base-Base interactions energy: -298.695 where: short stacking energy: -115.958 Base-Backbone interact. energy: -0.629 local terms energy: -125.396404 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 10.366 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -473.365588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.365588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.005818 (E_RNA) where: Base-Base interactions energy: -345.315 where: short stacking energy: -128.534 Base-Backbone interact. energy: -0.222 local terms energy: -133.468458 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -411.930029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.930029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.964348 (E_RNA) where: Base-Base interactions energy: -305.544 where: short stacking energy: -118.692 Base-Backbone interact. energy: -0.262 local terms energy: -117.158029 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 11.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -438.762138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.762138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.522357 (E_RNA) where: Base-Base interactions energy: -318.844 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.506 local terms energy: -123.172072 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 3.760 (S_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: -304.701972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.701972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.248886 (E_RNA) where: Base-Base interactions energy: -219.739 where: short stacking energy: -78.303 Base-Backbone interact. energy: 1.439 local terms energy: -97.948991 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 11.547 (S_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: -414.912839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.912839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.225540 (E_RNA) where: Base-Base interactions energy: -303.089 where: short stacking energy: -110.070 Base-Backbone interact. energy: -0.347 local terms energy: -119.789405 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -330.950718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.950718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.642775 (E_RNA) where: Base-Base interactions energy: -234.987 where: short stacking energy: -96.586 Base-Backbone interact. energy: -0.687 local terms energy: -108.969061 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 13.692 (S_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: 5 Temperature: 1.350000 Total energy: -401.988568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.988568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.243651 (E_RNA) where: Base-Base interactions energy: -283.919 where: short stacking energy: -100.771 Base-Backbone interact. energy: 0.368 local terms energy: -129.692829 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -418.018846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.018846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.299067 (E_RNA) where: Base-Base interactions energy: -311.443 where: short stacking energy: -103.771 Base-Backbone interact. energy: -0.136 local terms energy: -111.720194 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -411.309887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.309887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.850205 (E_RNA) where: Base-Base interactions energy: -302.984 where: short stacking energy: -91.866 Base-Backbone interact. energy: -0.368 local terms energy: -114.809262 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -487.796963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.796963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.776191 (E_RNA) where: Base-Base interactions energy: -358.684 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.776 local terms energy: -133.316458 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -432.713803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.713803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.430257 (E_RNA) where: Base-Base interactions energy: -305.243 where: short stacking energy: -111.415 Base-Backbone interact. energy: -0.019 local terms energy: -133.168305 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -447.603277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.603277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.359200 (E_RNA) where: Base-Base interactions energy: -331.364 where: short stacking energy: -124.100 Base-Backbone interact. energy: -1.276 local terms energy: -119.718980 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -410.127261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.127261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.015452 (E_RNA) where: Base-Base interactions energy: -292.840 where: short stacking energy: -106.108 Base-Backbone interact. energy: -0.382 local terms energy: -125.793204 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -426.106649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.106649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.299311 (E_RNA) where: Base-Base interactions energy: -316.561 where: short stacking energy: -118.594 Base-Backbone interact. energy: -0.128 local terms energy: -122.610027 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 13.193 (S_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: -350.937500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.937500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.354105 (E_RNA) where: Base-Base interactions energy: -254.964 where: short stacking energy: -92.583 Base-Backbone interact. energy: -1.255 local terms energy: -107.488105 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 12.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -402.793128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.793128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.905754 (E_RNA) where: Base-Base interactions energy: -285.536 where: short stacking energy: -106.230 Base-Backbone interact. energy: -0.195 local terms energy: -126.174547 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 9.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -421.931114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.931114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.643257 (E_RNA) where: Base-Base interactions energy: -296.078 where: short stacking energy: -96.263 Base-Backbone interact. energy: -0.825 local terms energy: -127.740184 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -427.052670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.052670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.212757 (E_RNA) where: Base-Base interactions energy: -319.339 where: short stacking energy: -111.345 Base-Backbone interact. energy: -0.220 local terms energy: -112.653922 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 5.160 (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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -496.894756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.894756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.280655 (E_RNA) where: Base-Base interactions energy: -361.500 where: short stacking energy: -130.993 Base-Backbone interact. energy: -0.226 local terms energy: -139.554088 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -412.893342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.893342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.632688 (E_RNA) where: Base-Base interactions energy: -300.861 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.183 local terms energy: -121.322078 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -451.852077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.852077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.822575 (E_RNA) where: Base-Base interactions energy: -335.275 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.624 local terms energy: -120.922732 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -466.363923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.363923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.821613 (E_RNA) where: Base-Base interactions energy: -336.311 where: short stacking energy: -115.691 Base-Backbone interact. energy: -0.198 local terms energy: -133.313067 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -431.680551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.680551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.091994 (E_RNA) where: Base-Base interactions energy: -307.534 where: short stacking energy: -111.043 Base-Backbone interact. energy: -0.362 local terms energy: -138.195678 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 14.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -398.980561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.980561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.312692 (E_RNA) where: Base-Base interactions energy: -297.326 where: short stacking energy: -106.707 Base-Backbone interact. energy: -0.315 local terms energy: -106.671118 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -397.723545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.723545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.556035 (E_RNA) where: Base-Base interactions energy: -279.958 where: short stacking energy: -102.218 Base-Backbone interact. energy: -0.021 local terms energy: -125.066708 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -385.691621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.691621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.119157 (E_RNA) where: Base-Base interactions energy: -283.905 where: short stacking energy: -106.297 Base-Backbone interact. energy: -0.415 local terms energy: -113.465946 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -439.570390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.570390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.258901 (E_RNA) where: Base-Base interactions energy: -325.494 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.353 local terms energy: -117.411612 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -495.671981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.671981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.594775 (E_RNA) where: Base-Base interactions energy: -360.313 where: short stacking energy: -138.995 Base-Backbone interact. energy: -0.136 local terms energy: -137.145398 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -433.528215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.528215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.397966 (E_RNA) where: Base-Base interactions energy: -324.256 where: short stacking energy: -98.161 Base-Backbone interact. energy: -0.918 local terms energy: -111.319138 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -485.108316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.108316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.229899 (E_RNA) where: Base-Base interactions energy: -353.526 where: short stacking energy: -130.307 Base-Backbone interact. energy: 2.042 local terms energy: -136.745971 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -422.291747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.291747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.729646 (E_RNA) where: Base-Base interactions energy: -310.983 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.528 local terms energy: -117.218484 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -441.634173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.634173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.649718 (E_RNA) where: Base-Base interactions energy: -324.906 where: short stacking energy: -124.188 Base-Backbone interact. energy: -0.735 local terms energy: -127.008785 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 11.016 (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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -459.895178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.895178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.144427 (E_RNA) where: Base-Base interactions energy: -345.530 where: short stacking energy: -120.029 Base-Backbone interact. energy: -0.388 local terms energy: -118.581611 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -421.774323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.774323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.386944 (E_RNA) where: Base-Base interactions energy: -305.827 where: short stacking energy: -112.618 Base-Backbone interact. energy: -1.399 local terms energy: -126.951485 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 11.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -407.399184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.399184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.574054 (E_RNA) where: Base-Base interactions energy: -295.803 where: short stacking energy: -105.290 Base-Backbone interact. energy: 0.393 local terms energy: -117.164115 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -408.473649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.473649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.828141 (E_RNA) where: Base-Base interactions energy: -292.755 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.013 local terms energy: -123.060361 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 7.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -376.523873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.523873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.723340 (E_RNA) where: Base-Base interactions energy: -269.094 where: short stacking energy: -99.581 Base-Backbone interact. energy: -1.229 local terms energy: -117.688512 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -501.448149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.448149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.196951 (E_RNA) where: Base-Base interactions energy: -357.088 where: short stacking energy: -132.499 Base-Backbone interact. energy: -0.534 local terms energy: -147.575144 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -490.069692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.069692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.249978 (E_RNA) where: Base-Base interactions energy: -345.332 where: short stacking energy: -124.671 Base-Backbone interact. energy: -0.669 local terms energy: -147.248314 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 3.180 (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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -433.696629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.696629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.813128 (E_RNA) where: Base-Base interactions energy: -329.877 where: short stacking energy: -108.936 Base-Backbone interact. energy: 0.500 local terms energy: -108.562433 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -460.518429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.518429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.409978 (E_RNA) where: Base-Base interactions energy: -330.650 where: short stacking energy: -128.270 Base-Backbone interact. energy: -0.851 local terms energy: -136.909062 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -425.704342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.704342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.185657 (E_RNA) where: Base-Base interactions energy: -312.251 where: short stacking energy: -117.254 Base-Backbone interact. energy: 0.160 local terms energy: -117.392385 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -458.434381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.434381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.714564 (E_RNA) where: Base-Base interactions energy: -331.485 where: short stacking energy: -110.281 Base-Backbone interact. energy: -0.103 local terms energy: -128.553399 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -425.886913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.886913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.045229 (E_RNA) where: Base-Base interactions energy: -313.176 where: short stacking energy: -114.342 Base-Backbone interact. energy: 1.708 local terms energy: -126.577254 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 12.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -441.027922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.027922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.027947 (E_RNA) where: Base-Base interactions energy: -315.540 where: short stacking energy: -124.363 Base-Backbone interact. energy: 0.649 local terms energy: -133.136321 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -466.118061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.118061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.661068 (E_RNA) where: Base-Base interactions energy: -339.393 where: short stacking energy: -122.723 Base-Backbone interact. energy: 0.506 local terms energy: -129.774163 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -378.988690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.988690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.619081 (E_RNA) where: Base-Base interactions energy: -271.523 where: short stacking energy: -102.892 Base-Backbone interact. energy: -0.506 local terms energy: -117.609920 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 10.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -484.310076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.310076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.312321 (E_RNA) where: Base-Base interactions energy: -346.930 where: short stacking energy: -129.652 Base-Backbone interact. energy: -0.028 local terms energy: -140.354033 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -509.595053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.595053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.479261 (E_RNA) where: Base-Base interactions energy: -371.508 where: short stacking energy: -144.181 Base-Backbone interact. energy: -1.412 local terms energy: -139.559435 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -475.043183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.043183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.181521 (E_RNA) where: Base-Base interactions energy: -343.000 where: short stacking energy: -137.150 Base-Backbone interact. energy: -0.689 local terms energy: -138.493085 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -430.770574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.770574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.602592 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -111.213 Base-Backbone interact. energy: -0.569 local terms energy: -102.281658 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -481.761223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.761223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.030190 (E_RNA) where: Base-Base interactions energy: -355.214 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.350 local terms energy: -129.465673 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 3.269 (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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -437.483579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.483579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.918300 (E_RNA) where: Base-Base interactions energy: -319.117 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.105 local terms energy: -125.696080 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -449.528876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.528876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.944528 (E_RNA) where: Base-Base interactions energy: -321.018 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.858 local terms energy: -136.122660 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -421.093832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.093832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.618582 (E_RNA) where: Base-Base interactions energy: -302.975 where: short stacking energy: -107.654 Base-Backbone interact. energy: -0.647 local terms energy: -128.997204 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 11.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -492.242479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.242479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.999911 (E_RNA) where: Base-Base interactions energy: -361.438 where: short stacking energy: -127.921 Base-Backbone interact. energy: -0.160 local terms energy: -131.402092 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -43.550 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: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -375.293962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.293962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.221494 (E_RNA) where: Base-Base interactions energy: -279.201 where: short stacking energy: -101.647 Base-Backbone interact. energy: -0.463 local terms energy: -107.557557 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 11.928 (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: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -487.104076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.104076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.674792 (E_RNA) where: Base-Base interactions energy: -349.578 where: short stacking energy: -132.979 Base-Backbone interact. energy: 0.229 local terms energy: -142.325955 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 4.571 (S_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: 11 Temperature: 0.950000 Total energy: -509.398069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.398069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.156241 (E_RNA) where: Base-Base interactions energy: -371.473 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.115 local terms energy: -138.568665 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.758 (S_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: 11 Temperature: 1.000000 Total energy: -484.896072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.896072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.473436 (E_RNA) where: Base-Base interactions energy: -354.001 where: short stacking energy: -135.018 Base-Backbone interact. energy: -1.521 local terms energy: -134.951303 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -487.690610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.690610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.064355 (E_RNA) where: Base-Base interactions energy: -358.635 where: short stacking energy: -127.162 Base-Backbone interact. energy: -1.903 local terms energy: -133.526400 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -415.966009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.966009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.448725 (E_RNA) where: Base-Base interactions energy: -311.900 where: short stacking energy: -118.416 Base-Backbone interact. energy: -0.590 local terms energy: -110.958627 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -474.427363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.427363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.546073 (E_RNA) where: Base-Base interactions energy: -339.808 where: short stacking energy: -129.507 Base-Backbone interact. energy: 1.150 local terms energy: -141.933852 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -434.004315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.004315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.651978 (E_RNA) where: Base-Base interactions energy: -307.671 where: short stacking energy: -115.910 Base-Backbone interact. energy: -0.803 local terms energy: -131.177854 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -521.158609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.158609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.454367 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -137.588 Base-Backbone interact. energy: -0.260 local terms energy: -148.686014 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -43.064 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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -414.192173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.192173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.442882 (E_RNA) where: Base-Base interactions energy: -298.043 where: short stacking energy: -97.257 Base-Backbone interact. energy: -0.006 local terms energy: -120.393029 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 4.251 (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: 11 Temperature: 1.350000 Total energy: -365.532865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.532865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.498720 (E_RNA) where: Base-Base interactions energy: -263.285 where: short stacking energy: -106.137 Base-Backbone interact. energy: 2.075 local terms energy: -113.288573 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 8.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -520.221091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.221091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.274510 (E_RNA) where: Base-Base interactions energy: -380.156 where: short stacking energy: -141.532 Base-Backbone interact. energy: -0.504 local terms energy: -140.614879 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -477.509253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.509253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.254634 (E_RNA) where: Base-Base interactions energy: -351.783 where: short stacking energy: -118.042 Base-Backbone interact. energy: -0.052 local terms energy: -129.419314 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -491.281416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.281416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.575306 (E_RNA) where: Base-Base interactions energy: -351.488 where: short stacking energy: -127.687 Base-Backbone interact. energy: -0.126 local terms energy: -143.961922 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -471.786151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.786151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.792513 (E_RNA) where: Base-Base interactions energy: -347.838 where: short stacking energy: -128.374 Base-Backbone interact. energy: -0.251 local terms energy: -132.704246 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 9.006 (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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -472.677086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.677086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.005688 (E_RNA) where: Base-Base interactions energy: -343.724 where: short stacking energy: -132.329 Base-Backbone interact. energy: -0.305 local terms energy: -132.976564 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -397.285546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.285546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.917559 (E_RNA) where: Base-Base interactions energy: -297.574 where: short stacking energy: -105.124 Base-Backbone interact. energy: -0.929 local terms energy: -113.414686 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 14.632 (S_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: 12 Temperature: 1.200000 Total energy: -523.902635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.902635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.094296 (E_RNA) where: Base-Base interactions energy: -384.631 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.099 local terms energy: -139.363632 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -43.657 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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -441.931265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.931265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.625910 (E_RNA) where: Base-Base interactions energy: -320.324 where: short stacking energy: -118.134 Base-Backbone interact. energy: 0.042 local terms energy: -128.343889 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -389.252537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.252537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.135270 (E_RNA) where: Base-Base interactions energy: -291.437 where: short stacking energy: -114.477 Base-Backbone interact. energy: -0.331 local terms energy: -103.366603 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -412.418303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.418303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.508892 (E_RNA) where: Base-Base interactions energy: -301.009 where: short stacking energy: -102.974 Base-Backbone interact. energy: -0.022 local terms energy: -114.477108 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -502.256360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.256360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.608900 (E_RNA) where: Base-Base interactions energy: -359.974 where: short stacking energy: -141.794 Base-Backbone interact. energy: -0.521 local terms energy: -144.114140 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -505.701173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.701173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.980101 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -133.201 Base-Backbone interact. energy: 0.649 local terms energy: -138.633861 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -474.049868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.049868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.432290 (E_RNA) where: Base-Base interactions energy: -347.247 where: short stacking energy: -110.050 Base-Backbone interact. energy: -0.022 local terms energy: -131.164177 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -487.663382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.663382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.232866 (E_RNA) where: Base-Base interactions energy: -346.071 where: short stacking energy: -138.803 Base-Backbone interact. energy: 3.883 local terms energy: -150.044038 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -461.994825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.994825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456404 (E_RNA) where: Base-Base interactions energy: -332.496 where: short stacking energy: -121.697 Base-Backbone interact. energy: 2.414 local terms energy: -136.374306 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -522.411712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.411712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.576722 (E_RNA) where: Base-Base interactions energy: -391.594 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.247 local terms energy: -130.736445 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -43.712 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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -397.795447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.795447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.434710 (E_RNA) where: Base-Base interactions energy: -282.957 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.147 local terms energy: -125.330983 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -463.394553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.394553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.707140 (E_RNA) where: Base-Base interactions energy: -349.427 where: short stacking energy: -135.892 Base-Backbone interact. energy: -0.161 local terms energy: -118.118985 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -386.144044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.144044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.649419 (E_RNA) where: Base-Base interactions energy: -279.562 where: short stacking energy: -106.172 Base-Backbone interact. energy: -0.295 local terms energy: -119.792264 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 13.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -400.434399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.434399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.593682 (E_RNA) where: Base-Base interactions energy: -297.060 where: short stacking energy: -113.534 Base-Backbone interact. energy: -0.112 local terms energy: -110.421758 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -510.539431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.539431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.567888 (E_RNA) where: Base-Base interactions energy: -364.091 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.158 local terms energy: -150.672563 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -516.457726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.457726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.890503 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -137.078 Base-Backbone interact. energy: -0.933 local terms energy: -151.869144 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. 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: -492.541712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.541712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.015274 (E_RNA) where: Base-Base interactions energy: -355.512 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.319 local terms energy: -143.184269 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 6.474 (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: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -462.177584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.177584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.536930 (E_RNA) where: Base-Base interactions energy: -328.185 where: short stacking energy: -112.541 Base-Backbone interact. energy: -0.567 local terms energy: -135.785411 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -541.563360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.563360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.844115 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.265 local terms energy: -144.025723 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -46.861 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: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -447.865572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.865572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.770700 (E_RNA) where: Base-Base interactions energy: -315.193 where: short stacking energy: -121.813 Base-Backbone interact. energy: -0.034 local terms energy: -139.544137 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -492.837701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.837701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.986168 (E_RNA) where: Base-Base interactions energy: -367.281 where: short stacking energy: -135.321 Base-Backbone interact. energy: -0.041 local terms energy: -128.663562 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 3.148 (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: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -374.478858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.478858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.964378 (E_RNA) where: Base-Base interactions energy: -266.571 where: short stacking energy: -104.973 Base-Backbone interact. energy: -0.520 local terms energy: -118.873435 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 11.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -417.249307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.249307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.823068 (E_RNA) where: Base-Base interactions energy: -309.930 where: short stacking energy: -106.883 Base-Backbone interact. energy: 0.182 local terms energy: -110.074702 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -369.092692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.092692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.812090 (E_RNA) where: Base-Base interactions energy: -264.555 where: short stacking energy: -104.113 Base-Backbone interact. energy: 0.038 local terms energy: -122.378965 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 17.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -513.009801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.009801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.474425 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -132.221 Base-Backbone interact. energy: 0.022 local terms energy: -142.236892 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -513.994321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.994321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.159278 (E_RNA) where: Base-Base interactions energy: -377.355 where: short stacking energy: -136.581 Base-Backbone interact. energy: -0.616 local terms energy: -137.188674 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -483.515748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.515748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.458056 (E_RNA) where: Base-Base interactions energy: -353.578 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.583 local terms energy: -138.524834 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -549.880479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.880479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.272503 (E_RNA) where: Base-Base interactions energy: -395.720 where: short stacking energy: -145.339 Base-Backbone interact. energy: -1.088 local terms energy: -153.464843 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -45.334 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: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -453.052162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.450595 (E_RNA) where: Base-Base interactions energy: -325.313 where: short stacking energy: -116.652 Base-Backbone interact. energy: 0.134 local terms energy: -129.271338 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -503.653883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.653883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.659591 (E_RNA) where: Base-Base interactions energy: -370.558 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.115 local terms energy: -136.986466 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -444.038463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.038463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.805966 (E_RNA) where: Base-Base interactions energy: -341.054 where: short stacking energy: -114.929 Base-Backbone interact. energy: 0.004 local terms energy: -108.755917 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -439.812599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.812599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.255039 (E_RNA) where: Base-Base interactions energy: -318.517 where: short stacking energy: -118.441 Base-Backbone interact. energy: -0.007 local terms energy: -126.730839 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -371.501276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.501276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.372175 (E_RNA) where: Base-Base interactions energy: -274.626 where: short stacking energy: -104.301 Base-Backbone interact. energy: 2.419 local terms energy: -116.165211 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 16.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -348.868379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.868379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.889909 (E_RNA) where: Base-Base interactions energy: -246.548 where: short stacking energy: -90.525 Base-Backbone interact. energy: -1.050 local terms energy: -116.512739 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 15.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -503.126499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.126499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.372508 (E_RNA) where: Base-Base interactions energy: -372.001 where: short stacking energy: -132.022 Base-Backbone interact. energy: 1.064 local terms energy: -134.436080 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -507.297813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.297813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.743265 (E_RNA) where: Base-Base interactions energy: -361.830 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.052 local terms energy: -147.861510 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -546.648992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.648992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.912815 (E_RNA) where: Base-Base interactions energy: -399.225 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.628 local terms energy: -147.059182 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -43.229 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: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -493.742103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.742103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.586871 (E_RNA) where: Base-Base interactions energy: -359.465 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.257 local terms energy: -141.865705 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -495.701321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.701321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.590086 (E_RNA) where: Base-Base interactions energy: -369.716 where: short stacking energy: -138.120 Base-Backbone interact. energy: -0.136 local terms energy: -126.738394 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -451.680379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.680379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.225173 (E_RNA) where: Base-Base interactions energy: -324.920 where: short stacking energy: -118.634 Base-Backbone interact. energy: 1.761 local terms energy: -133.066541 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -423.728905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.728905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.063622 (E_RNA) where: Base-Base interactions energy: -316.922 where: short stacking energy: -122.612 Base-Backbone interact. energy: -0.141 local terms energy: -114.000567 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -431.247065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.247065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.042411 (E_RNA) where: Base-Base interactions energy: -315.241 where: short stacking energy: -108.024 Base-Backbone interact. energy: -0.435 local terms energy: -121.365733 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -374.450282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.450282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.703403 (E_RNA) where: Base-Base interactions energy: -281.251 where: short stacking energy: -101.843 Base-Backbone interact. energy: 0.934 local terms energy: -106.386004 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 12.253 (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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -339.726564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.726564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.538937 (E_RNA) where: Base-Base interactions energy: -262.017 where: short stacking energy: -93.940 Base-Backbone interact. energy: 12.591 local terms energy: -98.113320 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 7.812 (S_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: 17 Temperature: 0.900000 Total energy: -517.511530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.511530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.060407 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -134.692 Base-Backbone interact. energy: -0.102 local terms energy: -144.800552 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 1.549 (S_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: 17 Temperature: 0.950000 Total energy: -570.185280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.185280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339493 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.397 local terms energy: -158.619245 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -43.848 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: 17 Temperature: 1.000000 Total energy: -510.530934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.530934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.666054 (E_RNA) where: Base-Base interactions energy: -369.723 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.742 local terms energy: -141.201388 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -503.717965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.717965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.015196 (E_RNA) where: Base-Base interactions energy: -367.980 where: short stacking energy: -127.222 Base-Backbone interact. energy: -0.279 local terms energy: -135.755530 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -37.448 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: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -482.517884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.517884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.600331 (E_RNA) where: Base-Base interactions energy: -352.158 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.027 local terms energy: -133.742437 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -439.195353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.195353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.082596 (E_RNA) where: Base-Base interactions energy: -316.176 where: short stacking energy: -122.498 Base-Backbone interact. energy: -0.349 local terms energy: -125.558291 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -436.566947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.566947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.881410 (E_RNA) where: Base-Base interactions energy: -320.675 where: short stacking energy: -115.226 Base-Backbone interact. energy: -0.385 local terms energy: -118.821505 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -420.232999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.232999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.289362 (E_RNA) where: Base-Base interactions energy: -300.366 where: short stacking energy: -110.490 Base-Backbone interact. energy: 0.123 local terms energy: -127.046254 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -407.568090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.568090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.449636 (E_RNA) where: Base-Base interactions energy: -284.912 where: short stacking energy: -106.140 Base-Backbone interact. energy: -0.122 local terms energy: -128.415609 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -381.983843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.983843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.935603 (E_RNA) where: Base-Base interactions energy: -291.761 where: short stacking energy: -108.386 Base-Backbone interact. energy: 1.999 local terms energy: -105.173300 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 12.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -565.328173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.514366 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -152.324 Base-Backbone interact. energy: 0.122 local terms energy: -158.771117 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -46.290 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: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -499.161919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.161919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.008075 (E_RNA) where: Base-Base interactions energy: -368.379 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.152 local terms energy: -132.477327 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -517.939368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.939368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.724437 (E_RNA) where: Base-Base interactions energy: -380.371 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.145 local terms energy: -138.208466 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -510.836349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.836349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.998371 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -139.184 Base-Backbone interact. energy: -0.477 local terms energy: -139.762713 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -430.459098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.459098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.520981 (E_RNA) where: Base-Base interactions energy: -298.968 where: short stacking energy: -118.571 Base-Backbone interact. energy: -1.332 local terms energy: -137.220378 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -485.798455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.798455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.718417 (E_RNA) where: Base-Base interactions energy: -348.421 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.072 local terms energy: -139.225671 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -445.604271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.604271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.704534 (E_RNA) where: Base-Base interactions energy: -331.049 where: short stacking energy: -128.193 Base-Backbone interact. energy: -0.539 local terms energy: -124.117022 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 10.100 (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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -427.755568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.755568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.280799 (E_RNA) where: Base-Base interactions energy: -322.177 where: short stacking energy: -118.020 Base-Backbone interact. energy: 0.814 local terms energy: -108.917496 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -440.963376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.963376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.230514 (E_RNA) where: Base-Base interactions energy: -333.126 where: short stacking energy: -121.514 Base-Backbone interact. energy: -0.020 local terms energy: -111.084765 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -386.794364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.794364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.185855 (E_RNA) where: Base-Base interactions energy: -276.296 where: short stacking energy: -107.258 Base-Backbone interact. energy: -0.444 local terms energy: -119.620594 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -569.557855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.557855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.815442 (E_RNA) where: Base-Base interactions energy: -412.292 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.877 local terms energy: -156.646387 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -46.157 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -520.593463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.593463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.200749 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.177 local terms energy: -138.571389 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -502.881993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.881993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.962128 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -125.268 Base-Backbone interact. energy: -0.235 local terms energy: -138.628133 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -508.640424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.640424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.802295 (E_RNA) where: Base-Base interactions energy: -376.745 where: short stacking energy: -134.996 Base-Backbone interact. energy: -0.111 local terms energy: -131.946302 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -38.978 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: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -431.710034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.710034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.235871 (E_RNA) where: Base-Base interactions energy: -310.978 where: short stacking energy: -102.352 Base-Backbone interact. energy: -0.147 local terms energy: -125.110954 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -437.155130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.155130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.475843 (E_RNA) where: Base-Base interactions energy: -321.480 where: short stacking energy: -116.999 Base-Backbone interact. energy: -0.332 local terms energy: -123.663430 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -500.247939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.247939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.605043 (E_RNA) where: Base-Base interactions energy: -359.804 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.346 local terms energy: -143.454627 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -433.167267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.167267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.270176 (E_RNA) where: Base-Base interactions energy: -314.864 where: short stacking energy: -120.144 Base-Backbone interact. energy: -1.650 local terms energy: -122.755490 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 6.103 (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: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -423.245118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.245118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.505493 (E_RNA) where: Base-Base interactions energy: -310.226 where: short stacking energy: -101.785 Base-Backbone interact. energy: 2.086 local terms energy: -118.365080 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 3.260 (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: 19 Temperature: 1.350000 Total energy: -361.723279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.723279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.279127 (E_RNA) where: Base-Base interactions energy: -274.622 where: short stacking energy: -89.587 Base-Backbone interact. energy: 1.975 local terms energy: -98.632261 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 9.556 (S_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: 20 Temperature: 0.900000 Total energy: -561.445760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.763373 (E_RNA) where: Base-Base interactions energy: -409.346 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.242 local terms energy: -152.174731 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -46.279 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: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -522.023964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.023964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.152790 (E_RNA) where: Base-Base interactions energy: -378.284 where: short stacking energy: -140.164 Base-Backbone interact. energy: -0.331 local terms energy: -144.538021 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 1.129 (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: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -518.916831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.916831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.231760 (E_RNA) where: Base-Base interactions energy: -378.464 where: short stacking energy: -132.164 Base-Backbone interact. energy: -1.303 local terms energy: -141.464789 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -497.753869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.753869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.470990 (E_RNA) where: Base-Base interactions energy: -367.634 where: short stacking energy: -131.214 Base-Backbone interact. energy: -0.803 local terms energy: -132.033871 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -470.892895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.892895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.899718 (E_RNA) where: Base-Base interactions energy: -337.053 where: short stacking energy: -122.722 Base-Backbone interact. energy: 2.848 local terms energy: -142.694690 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 6.007 (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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -419.201331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.201331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.479221 (E_RNA) where: Base-Base interactions energy: -301.197 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.749 local terms energy: -122.533129 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -487.065663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.065663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.432985 (E_RNA) where: Base-Base interactions energy: -361.078 where: short stacking energy: -139.891 Base-Backbone interact. energy: -0.011 local terms energy: -132.343775 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -440.633532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.633532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.456332 (E_RNA) where: Base-Base interactions energy: -327.348 where: short stacking energy: -119.773 Base-Backbone interact. energy: -0.400 local terms energy: -119.709116 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -413.654408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.654408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.397857 (E_RNA) where: Base-Base interactions energy: -297.747 where: short stacking energy: -105.713 Base-Backbone interact. energy: 1.398 local terms energy: -120.048516 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -373.288135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.288135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.471618 (E_RNA) where: Base-Base interactions energy: -286.489 where: short stacking energy: -107.620 Base-Backbone interact. energy: 0.134 local terms energy: -101.117159 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 14.183 (S_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: 21 Temperature: 0.900000 Total energy: -562.913373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.913373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.008883 (E_RNA) where: Base-Base interactions energy: -416.314 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.535 local terms energy: -146.160338 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -44.550 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: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -517.631868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.631868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.709400 (E_RNA) where: Base-Base interactions energy: -381.033 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.246 local terms energy: -138.430804 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -529.958551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.958551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.324000 (E_RNA) where: Base-Base interactions energy: -383.860 where: short stacking energy: -139.272 Base-Backbone interact. energy: -1.289 local terms energy: -147.175002 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -487.572213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.572213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.506304 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -133.577 Base-Backbone interact. energy: -0.457 local terms energy: -124.715056 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -451.952881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.952881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.543869 (E_RNA) where: Base-Base interactions energy: -322.772 where: short stacking energy: -127.996 Base-Backbone interact. energy: -0.631 local terms energy: -138.140999 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -525.923172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.923172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.311678 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -145.255 Base-Backbone interact. energy: 0.156 local terms energy: -130.329377 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -46.236 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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -393.193099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.193099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.849284 (E_RNA) where: Base-Base interactions energy: -272.549 where: short stacking energy: -102.654 Base-Backbone interact. energy: -1.345 local terms energy: -125.954716 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -447.348510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.348510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.979315 (E_RNA) where: Base-Base interactions energy: -324.993 where: short stacking energy: -130.395 Base-Backbone interact. energy: -0.387 local terms energy: -130.599219 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 8.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -416.645693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.645693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.766669 (E_RNA) where: Base-Base interactions energy: -314.607 where: short stacking energy: -119.920 Base-Backbone interact. energy: 0.261 local terms energy: -109.421242 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -383.629565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.629565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.433182 (E_RNA) where: Base-Base interactions energy: -283.163 where: short stacking energy: -95.399 Base-Backbone interact. energy: 0.033 local terms energy: -104.303102 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -566.790150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.790150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.166605 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.214 local terms energy: -149.912721 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -45.290 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: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -523.913106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.913106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.255573 (E_RNA) where: Base-Base interactions energy: -385.664 where: short stacking energy: -139.443 Base-Backbone interact. energy: -0.385 local terms energy: -138.205688 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -39.191 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -518.645361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.645361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.967087 (E_RNA) where: Base-Base interactions energy: -382.968 where: short stacking energy: -141.117 Base-Backbone interact. energy: -1.441 local terms energy: -136.557808 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -493.083012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.083012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.679360 (E_RNA) where: Base-Base interactions energy: -359.314 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.124 local terms energy: -136.605545 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -549.215572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.215572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.520413 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -151.592 Base-Backbone interact. energy: -0.002 local terms energy: -146.588136 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -46.601 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -441.571385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.571385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.509942 (E_RNA) where: Base-Base interactions energy: -318.100 where: short stacking energy: -114.941 Base-Backbone interact. energy: 0.285 local terms energy: -132.695199 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -458.973617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.973617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.214226 (E_RNA) where: Base-Base interactions energy: -330.399 where: short stacking energy: -115.097 Base-Backbone interact. energy: -0.848 local terms energy: -132.967294 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 5.241 (S_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: 22 Temperature: 1.250000 Total energy: -379.433657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.433657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.758909 (E_RNA) where: Base-Base interactions energy: -270.096 where: short stacking energy: -108.417 Base-Backbone interact. energy: -0.944 local terms energy: -115.718178 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -414.033704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.033704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.983969 (E_RNA) where: Base-Base interactions energy: -306.072 where: short stacking energy: -108.696 Base-Backbone interact. energy: 1.560 local terms energy: -113.471399 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 3.950 (S_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: 22 Temperature: 1.350000 Total energy: -393.104075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.104075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.033341 (E_RNA) where: Base-Base interactions energy: -280.230 where: short stacking energy: -95.775 Base-Backbone interact. energy: 0.591 local terms energy: -116.394010 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -563.938247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.938247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.414055 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -151.761 Base-Backbone interact. energy: -0.245 local terms energy: -162.887293 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -528.876286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.876286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.321099 (E_RNA) where: Base-Base interactions energy: -381.691 where: short stacking energy: -139.333 Base-Backbone interact. energy: -0.969 local terms energy: -147.660632 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 1.445 (S_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: 23 Temperature: 1.000000 Total energy: -509.691527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.691527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.701215 (E_RNA) where: Base-Base interactions energy: -374.777 where: short stacking energy: -143.488 Base-Backbone interact. energy: 0.536 local terms energy: -139.460743 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -568.036543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.036543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.340382 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.012 local terms energy: -163.604671 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -51.779 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -486.180483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.180483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.030774 (E_RNA) where: Base-Base interactions energy: -357.369 where: short stacking energy: -134.540 Base-Backbone interact. energy: -0.403 local terms energy: -132.258456 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 3.850 (S_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: 23 Temperature: 1.150000 Total energy: -455.034143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.034143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.136976 (E_RNA) where: Base-Base interactions energy: -334.023 where: short stacking energy: -128.143 Base-Backbone interact. energy: 1.058 local terms energy: -133.172428 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 11.103 (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: 23 Temperature: 1.200000 Total energy: -448.549584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.549584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.987103 (E_RNA) where: Base-Base interactions energy: -323.505 where: short stacking energy: -122.977 Base-Backbone interact. energy: -0.499 local terms energy: -131.983742 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 7.438 (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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -433.289989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.289989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.322323 (E_RNA) where: Base-Base interactions energy: -320.919 where: short stacking energy: -114.074 Base-Backbone interact. energy: 1.458 local terms energy: -116.861165 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -363.673736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.673736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.268598 (E_RNA) where: Base-Base interactions energy: -268.391 where: short stacking energy: -100.465 Base-Backbone interact. energy: 1.577 local terms energy: -109.454261 where: bonds (distance) C4'-P energy: -4.914 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 12.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -382.916715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.916715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.332507 (E_RNA) where: Base-Base interactions energy: -272.494 where: short stacking energy: -104.209 Base-Backbone interact. energy: 2.667 local terms energy: -126.505812 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 13.416 (S_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: 24 Temperature: 0.900000 Total energy: -530.609702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.609702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.027666 (E_RNA) where: Base-Base interactions energy: -379.670 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.367 local terms energy: -150.990489 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -40.544 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -558.679594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.679594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.821040 (E_RNA) where: Base-Base interactions energy: -401.964 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.127 local terms energy: -156.729581 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -45.923 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: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -569.568056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.762613 (E_RNA) where: Base-Base interactions energy: -412.933 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.017 local terms energy: -157.270654 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -506.411721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.411721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.972986 (E_RNA) where: Base-Base interactions energy: -380.550 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.515 local terms energy: -126.908339 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -456.812646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.812646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.216570 (E_RNA) where: Base-Base interactions energy: -329.154 where: short stacking energy: -129.567 Base-Backbone interact. energy: -1.204 local terms energy: -137.858373 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -453.750396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.750396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.228134 (E_RNA) where: Base-Base interactions energy: -327.190 where: short stacking energy: -111.981 Base-Backbone interact. energy: -0.417 local terms energy: -129.621186 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -441.544094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.544094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.246330 (E_RNA) where: Base-Base interactions energy: -324.472 where: short stacking energy: -121.033 Base-Backbone interact. energy: 0.229 local terms energy: -121.003928 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -442.159475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.159475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.768857 (E_RNA) where: Base-Base interactions energy: -335.460 where: short stacking energy: -126.110 Base-Backbone interact. energy: 0.471 local terms energy: -114.779397 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -421.566717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.566717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.520592 (E_RNA) where: Base-Base interactions energy: -314.761 where: short stacking energy: -102.494 Base-Backbone interact. energy: -1.002 local terms energy: -110.758354 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -356.119560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.119560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.888741 (E_RNA) where: Base-Base interactions energy: -254.552 where: short stacking energy: -85.350 Base-Backbone interact. energy: 0.839 local terms energy: -109.176196 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -538.862255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.862255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.515345 (E_RNA) where: Base-Base interactions energy: -381.060 where: short stacking energy: -140.771 Base-Backbone interact. energy: -0.194 local terms energy: -158.261850 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -40.831 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: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -569.384910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.384910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.780051 (E_RNA) where: Base-Base interactions energy: -409.296 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.001 local terms energy: -162.133078 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -559.521110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.521110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.724481 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.620 local terms energy: -152.965743 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -45.315 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: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -494.996299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.996299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.508347 (E_RNA) where: Base-Base interactions energy: -375.722 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.357 local terms energy: -124.429843 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -456.984628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.984628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.707277 (E_RNA) where: Base-Base interactions energy: -344.521 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.385 local terms energy: -116.801999 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -469.237670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.237670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.130982 (E_RNA) where: Base-Base interactions energy: -340.410 where: short stacking energy: -111.152 Base-Backbone interact. energy: -0.095 local terms energy: -130.626565 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -447.840245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.840245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.356052 (E_RNA) where: Base-Base interactions energy: -319.210 where: short stacking energy: -107.898 Base-Backbone interact. energy: -0.849 local terms energy: -131.296875 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -445.132250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.132250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.499383 (E_RNA) where: Base-Base interactions energy: -333.774 where: short stacking energy: -126.709 Base-Backbone interact. energy: -1.250 local terms energy: -112.474705 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 2.367 (S_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: 25 Temperature: 1.300000 Total energy: -420.221424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.221424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.613307 (E_RNA) where: Base-Base interactions energy: -299.289 where: short stacking energy: -114.166 Base-Backbone interact. energy: 1.072 local terms energy: -134.396555 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 12.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -353.229516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.229516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.100568 (E_RNA) where: Base-Base interactions energy: -258.224 where: short stacking energy: -89.618 Base-Backbone interact. energy: 10.649 local terms energy: -115.525407 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -582.720784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941275 (E_RNA) where: Base-Base interactions energy: -414.582 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.001 local terms energy: -169.735102 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -531.340915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.340915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.430344 (E_RNA) where: Base-Base interactions energy: -387.180 where: short stacking energy: -138.853 Base-Backbone interact. energy: 0.058 local terms energy: -144.308332 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -38.595 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -566.980259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.980259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068166 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -147.897 Base-Backbone interact. energy: -1.268 local terms energy: -159.544631 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -47.524 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -503.819827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.819827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.597151 (E_RNA) where: Base-Base interactions energy: -364.444 where: short stacking energy: -141.122 Base-Backbone interact. energy: 2.009 local terms energy: -144.161889 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 2.777 (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: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -473.869845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.869845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.086409 (E_RNA) where: Base-Base interactions energy: -349.562 where: short stacking energy: -128.352 Base-Backbone interact. energy: -0.311 local terms energy: -130.214006 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -451.183911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.183911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.953844 (E_RNA) where: Base-Base interactions energy: -318.691 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.376 local terms energy: -134.886170 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -484.613271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.613271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713725 (E_RNA) where: Base-Base interactions energy: -350.983 where: short stacking energy: -128.446 Base-Backbone interact. energy: -1.124 local terms energy: -136.606971 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 4.100 (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: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -445.416047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.416047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.072371 (E_RNA) where: Base-Base interactions energy: -337.559 where: short stacking energy: -115.451 Base-Backbone interact. energy: 0.282 local terms energy: -111.795213 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -436.108678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.108678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.334655 (E_RNA) where: Base-Base interactions energy: -314.939 where: short stacking energy: -120.629 Base-Backbone interact. energy: -0.496 local terms energy: -129.899638 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 9.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -344.473628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.473628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.726079 (E_RNA) where: Base-Base interactions energy: -252.867 where: short stacking energy: -84.733 Base-Backbone interact. energy: -0.506 local terms energy: -101.353647 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -579.652593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.652593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767986 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.001 local terms energy: -156.791333 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -566.214892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.214892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865384 (E_RNA) where: Base-Base interactions energy: -403.109 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.335 local terms energy: -163.422137 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -47.153 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -518.625490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.625490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.336175 (E_RNA) where: Base-Base interactions energy: -381.286 where: short stacking energy: -140.778 Base-Backbone interact. energy: 0.216 local terms energy: -138.266712 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -43.004 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: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -506.513971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.513971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.132345 (E_RNA) where: Base-Base interactions energy: -368.808 where: short stacking energy: -131.867 Base-Backbone interact. energy: -0.105 local terms energy: -138.219017 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -38.855 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: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -474.428335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.428335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.145526 (E_RNA) where: Base-Base interactions energy: -342.271 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.526 local terms energy: -136.349121 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -500.965291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.965291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.391619 (E_RNA) where: Base-Base interactions energy: -364.639 where: short stacking energy: -129.223 Base-Backbone interact. energy: 1.392 local terms energy: -138.144079 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -38.697 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: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -449.388244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.388244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.456539 (E_RNA) where: Base-Base interactions energy: -327.999 where: short stacking energy: -116.246 Base-Backbone interact. energy: 0.663 local terms energy: -125.120643 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -442.510323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.510323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.636315 (E_RNA) where: Base-Base interactions energy: -318.467 where: short stacking energy: -119.352 Base-Backbone interact. energy: -1.256 local terms energy: -134.913395 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 12.126 (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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -424.718530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.718530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.119639 (E_RNA) where: Base-Base interactions energy: -304.717 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.261 local terms energy: -125.141204 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -365.725132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.725132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.628702 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -89.363 Base-Backbone interact. energy: -1.168 local terms energy: -110.614474 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -575.624789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.624789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.303189 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.002 local terms energy: -159.411453 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -559.166458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.166458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.528633 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -147.789 Base-Backbone interact. energy: 0.199 local terms energy: -153.316779 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -45.473 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: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -517.749516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.749516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.162762 (E_RNA) where: Base-Base interactions energy: -374.672 where: short stacking energy: -139.141 Base-Backbone interact. energy: -0.574 local terms energy: -143.916741 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 1.413 (S_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: 28 Temperature: 1.050000 Total energy: -507.532019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.532019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.206262 (E_RNA) where: Base-Base interactions energy: -370.102 where: short stacking energy: -139.587 Base-Backbone interact. energy: -0.923 local terms energy: -139.181915 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -512.814628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.814628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.769394 (E_RNA) where: Base-Base interactions energy: -378.558 where: short stacking energy: -140.011 Base-Backbone interact. energy: 4.194 local terms energy: -139.406007 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -456.148274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.148274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.588514 (E_RNA) where: Base-Base interactions energy: -344.155 where: short stacking energy: -120.611 Base-Backbone interact. energy: -0.315 local terms energy: -117.118334 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -455.267654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.267654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.155881 (E_RNA) where: Base-Base interactions energy: -328.954 where: short stacking energy: -117.313 Base-Backbone interact. energy: -1.691 local terms energy: -128.510090 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 3.888 (S_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: 28 Temperature: 1.250000 Total energy: -432.543482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.543482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.571140 (E_RNA) where: Base-Base interactions energy: -316.405 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.012 local terms energy: -121.154265 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 5.028 (S_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: 28 Temperature: 1.300000 Total energy: -416.093825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.093825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.200055 (E_RNA) where: Base-Base interactions energy: -314.842 where: short stacking energy: -119.048 Base-Backbone interact. energy: -0.208 local terms energy: -109.150420 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -315.209522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.209522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.518849 (E_RNA) where: Base-Base interactions energy: -231.316 where: short stacking energy: -88.451 Base-Backbone interact. energy: -0.280 local terms energy: -91.632465 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -583.989667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.499517 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.004 local terms energy: -165.915082 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -560.612730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.917636 (E_RNA) where: Base-Base interactions energy: -400.714 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.207 local terms energy: -159.997413 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -46.981 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: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -517.326551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.326551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.389910 (E_RNA) where: Base-Base interactions energy: -375.643 where: short stacking energy: -132.714 Base-Backbone interact. energy: -0.539 local terms energy: -143.207598 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -522.091641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.091641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.892203 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -142.473 Base-Backbone interact. energy: 0.968 local terms energy: -137.983461 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -496.933179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.933179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.960429 (E_RNA) where: Base-Base interactions energy: -364.052 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.262 local terms energy: -134.646074 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -464.751950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.751950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.927571 (E_RNA) where: Base-Base interactions energy: -341.836 where: short stacking energy: -123.485 Base-Backbone interact. energy: -0.449 local terms energy: -129.642526 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -437.918504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.918504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.912004 (E_RNA) where: Base-Base interactions energy: -313.987 where: short stacking energy: -119.575 Base-Backbone interact. energy: -0.912 local terms energy: -130.012448 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -444.608536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.608536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.892812 (E_RNA) where: Base-Base interactions energy: -334.010 where: short stacking energy: -132.062 Base-Backbone interact. energy: -0.112 local terms energy: -119.770659 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -433.942943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.942943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.219340 (E_RNA) where: Base-Base interactions energy: -319.525 where: short stacking energy: -122.674 Base-Backbone interact. energy: 1.508 local terms energy: -122.202748 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 6.276 (S_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: 29 Temperature: 1.350000 Total energy: -327.362914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.362914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.723524 (E_RNA) where: Base-Base interactions energy: -225.275 where: short stacking energy: -86.702 Base-Backbone interact. energy: -1.483 local terms energy: -108.964960 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 8.361 (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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -581.945000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.945000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.101151 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.000 local terms energy: -165.920970 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -555.521746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.521746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596605 (E_RNA) where: Base-Base interactions energy: -403.874 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.222 local terms energy: -151.500348 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -45.935 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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -535.496849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.496849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.797336 (E_RNA) where: Base-Base interactions energy: -382.125 where: short stacking energy: -145.928 Base-Backbone interact. energy: 1.304 local terms energy: -155.976221 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 1.300 (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: 30 Temperature: 1.050000 Total energy: -505.095953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.095953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.801553 (E_RNA) where: Base-Base interactions energy: -374.049 where: short stacking energy: -137.125 Base-Backbone interact. energy: -0.160 local terms energy: -131.592742 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -495.894261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.894261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.225336 (E_RNA) where: Base-Base interactions energy: -365.804 where: short stacking energy: -137.082 Base-Backbone interact. energy: -0.122 local terms energy: -139.299960 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 9.331 (S_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: 30 Temperature: 1.150000 Total energy: -446.568124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.568124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.994889 (E_RNA) where: Base-Base interactions energy: -326.364 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.095 local terms energy: -122.535837 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -459.213708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.213708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.987088 (E_RNA) where: Base-Base interactions energy: -337.419 where: short stacking energy: -123.160 Base-Backbone interact. energy: -0.899 local terms energy: -125.669547 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -436.440957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.440957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.620005 (E_RNA) where: Base-Base interactions energy: -328.738 where: short stacking energy: -123.335 Base-Backbone interact. energy: -1.190 local terms energy: -117.692009 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 11.179 (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: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -448.902767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.902767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.475075 (E_RNA) where: Base-Base interactions energy: -336.152 where: short stacking energy: -121.981 Base-Backbone interact. energy: 2.224 local terms energy: -120.547247 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 5.572 (S_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: -329.026176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.026176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.931032 (E_RNA) where: Base-Base interactions energy: -239.470 where: short stacking energy: -86.379 Base-Backbone interact. energy: 1.592 local terms energy: -106.052585 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 14.905 (S_DIST_RNA) chem. 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: -584.972127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.972127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.088469 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.004 local terms energy: -163.014089 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -551.265473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.265473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.477288 (E_RNA) where: Base-Base interactions energy: -395.466 where: short stacking energy: -147.165 Base-Backbone interact. energy: -0.093 local terms energy: -155.918442 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -46.075 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -516.909830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.909830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.901528 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -135.914 Base-Backbone interact. energy: 0.913 local terms energy: -135.791241 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -507.011767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.011767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.236521 (E_RNA) where: Base-Base interactions energy: -378.849 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.070 local terms energy: -134.317691 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 6.225 (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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -485.967382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.967382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.425299 (E_RNA) where: Base-Base interactions energy: -355.055 where: short stacking energy: -132.690 Base-Backbone interact. energy: 0.008 local terms energy: -136.378823 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -459.095178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.095178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.439462 (E_RNA) where: Base-Base interactions energy: -331.304 where: short stacking energy: -108.672 Base-Backbone interact. energy: -0.125 local terms energy: -130.011186 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -439.049627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.049627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.093618 (E_RNA) where: Base-Base interactions energy: -320.715 where: short stacking energy: -104.820 Base-Backbone interact. energy: -0.109 local terms energy: -124.270157 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 6.044 (S_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: 31 Temperature: 1.250000 Total energy: -441.806846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.806846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.310187 (E_RNA) where: Base-Base interactions energy: -330.401 where: short stacking energy: -116.217 Base-Backbone interact. energy: -0.468 local terms energy: -112.441392 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 1.503 (S_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: 31 Temperature: 1.300000 Total energy: -401.537939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.537939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.933462 (E_RNA) where: Base-Base interactions energy: -287.182 where: short stacking energy: -110.783 Base-Backbone interact. energy: -1.638 local terms energy: -122.113154 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 9.396 (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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -317.757490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.757490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.671034 (E_RNA) where: Base-Base interactions energy: -233.573 where: short stacking energy: -97.269 Base-Backbone interact. energy: 0.244 local terms energy: -99.519504 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 14.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -571.528232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.528232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.664470 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.076 local terms energy: -157.100876 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -46.485 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -574.999276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.134583 (E_RNA) where: Base-Base interactions energy: -413.331 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.142 local terms energy: -162.863102 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -516.165193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.165193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.583050 (E_RNA) where: Base-Base interactions energy: -371.606 where: short stacking energy: -137.198 Base-Backbone interact. energy: 0.961 local terms energy: -150.937946 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -511.503094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.503094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.353092 (E_RNA) where: Base-Base interactions energy: -364.756 where: short stacking energy: -140.757 Base-Backbone interact. energy: -0.786 local terms energy: -147.810512 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -481.874036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.874036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.191080 (E_RNA) where: Base-Base interactions energy: -342.049 where: short stacking energy: -129.682 Base-Backbone interact. energy: 0.883 local terms energy: -144.024972 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 3.317 (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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -462.281952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.281952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.163486 (E_RNA) where: Base-Base interactions energy: -342.320 where: short stacking energy: -121.615 Base-Backbone interact. energy: -0.208 local terms energy: -123.635775 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -455.938796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.938796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.349832 (E_RNA) where: Base-Base interactions energy: -333.603 where: short stacking energy: -121.679 Base-Backbone interact. energy: -0.913 local terms energy: -122.833115 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -418.135681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.135681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.931839 (E_RNA) where: Base-Base interactions energy: -296.950 where: short stacking energy: -110.760 Base-Backbone interact. energy: -0.143 local terms energy: -124.839001 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -400.408361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.408361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.484574 (E_RNA) where: Base-Base interactions energy: -292.069 where: short stacking energy: -107.931 Base-Backbone interact. energy: -0.450 local terms energy: -116.964871 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -326.495817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.495817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.220367 (E_RNA) where: Base-Base interactions energy: -234.979 where: short stacking energy: -92.359 Base-Backbone interact. energy: -1.144 local terms energy: -102.961106 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 10.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -565.810903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.810903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027414 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.202 local terms energy: -160.125209 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -46.499 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: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -584.959123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.959123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.263269 (E_RNA) where: Base-Base interactions energy: -420.309 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.003 local terms energy: -166.095886 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -517.039180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.039180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.089779 (E_RNA) where: Base-Base interactions energy: -371.359 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.538 local terms energy: -149.192483 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 4.051 (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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -508.451350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.451350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.627747 (E_RNA) where: Base-Base interactions energy: -368.364 where: short stacking energy: -134.659 Base-Backbone interact. energy: 1.138 local terms energy: -143.401560 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -490.016331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.016331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.234906 (E_RNA) where: Base-Base interactions energy: -354.589 where: short stacking energy: -134.858 Base-Backbone interact. energy: -0.181 local terms energy: -139.465007 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -468.308823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.308823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.956565 (E_RNA) where: Base-Base interactions energy: -342.764 where: short stacking energy: -113.647 Base-Backbone interact. energy: -0.520 local terms energy: -130.672526 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -465.736539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.736539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.534748 (E_RNA) where: Base-Base interactions energy: -339.535 where: short stacking energy: -120.272 Base-Backbone interact. energy: -0.188 local terms energy: -127.812064 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -414.527202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.527202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.156568 (E_RNA) where: Base-Base interactions energy: -305.227 where: short stacking energy: -110.734 Base-Backbone interact. energy: -0.367 local terms energy: -117.562908 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 8.629 (S_DIST_RNA) chem. 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: -408.964745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.964745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.064202 (E_RNA) where: Base-Base interactions energy: -294.131 where: short stacking energy: -107.322 Base-Backbone interact. energy: -0.367 local terms energy: -121.566163 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -325.787913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.787913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.702345 (E_RNA) where: Base-Base interactions energy: -230.213 where: short stacking energy: -83.775 Base-Backbone interact. energy: -2.226 local terms energy: -103.471471 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -593.358904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.358904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537564 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.002 local terms energy: -173.866333 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -557.206961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.206961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.512814 (E_RNA) where: Base-Base interactions energy: -399.712 where: short stacking energy: -146.798 Base-Backbone interact. energy: -0.248 local terms energy: -157.552865 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -46.181 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: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -496.445008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.445008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.946655 (E_RNA) where: Base-Base interactions energy: -361.176 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.580 local terms energy: -137.191302 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -503.626227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.626227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.964555 (E_RNA) where: Base-Base interactions energy: -369.969 where: short stacking energy: -134.155 Base-Backbone interact. energy: 1.414 local terms energy: -137.409888 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -466.174574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.174574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.631438 (E_RNA) where: Base-Base interactions energy: -347.131 where: short stacking energy: -122.676 Base-Backbone interact. energy: 1.577 local terms energy: -128.077342 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -484.020260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.020260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.346364 (E_RNA) where: Base-Base interactions energy: -358.860 where: short stacking energy: -135.532 Base-Backbone interact. energy: -0.598 local terms energy: -131.889065 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 7.326 (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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -483.478518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.478518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.868733 (E_RNA) where: Base-Base interactions energy: -360.929 where: short stacking energy: -131.368 Base-Backbone interact. energy: 4.210 local terms energy: -127.150603 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -35.614 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -401.136920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.136920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.152665 (E_RNA) where: Base-Base interactions energy: -293.148 where: short stacking energy: -110.276 Base-Backbone interact. energy: -1.166 local terms energy: -119.838477 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 13.016 (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: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -336.108433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.108433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.865578 (E_RNA) where: Base-Base interactions energy: -238.238 where: short stacking energy: -93.982 Base-Backbone interact. energy: -0.153 local terms energy: -110.474215 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 12.757 (S_DIST_RNA) chem. 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: -424.739108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.739108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.132039 (E_RNA) where: Base-Base interactions energy: -316.124 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.222 local terms energy: -118.786010 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -593.925355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.925355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.935234 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.006 local terms energy: -162.951062 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -552.607174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.607174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227134 (E_RNA) where: Base-Base interactions energy: -397.611 where: short stacking energy: -147.818 Base-Backbone interact. energy: -0.300 local terms energy: -155.316593 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -44.906 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -508.820485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.820485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.863849 (E_RNA) where: Base-Base interactions energy: -370.771 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.283 local terms energy: -143.809487 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -504.585403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.585403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.897636 (E_RNA) where: Base-Base interactions energy: -370.811 where: short stacking energy: -132.174 Base-Backbone interact. energy: -0.174 local terms energy: -135.913212 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -474.798101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.798101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.471945 (E_RNA) where: Base-Base interactions energy: -352.535 where: short stacking energy: -126.269 Base-Backbone interact. energy: -1.039 local terms energy: -129.898109 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 8.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -484.805001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.805001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.585679 (E_RNA) where: Base-Base interactions energy: -365.332 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.599 local terms energy: -119.655181 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -470.671757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.671757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.766387 (E_RNA) where: Base-Base interactions energy: -334.146 where: short stacking energy: -123.017 Base-Backbone interact. energy: -0.136 local terms energy: -139.484715 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -396.381537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.381537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.408657 (E_RNA) where: Base-Base interactions energy: -287.218 where: short stacking energy: -97.750 Base-Backbone interact. energy: -1.045 local terms energy: -122.145733 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 14.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -343.893112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.893112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.185306 (E_RNA) where: Base-Base interactions energy: -254.056 where: short stacking energy: -84.907 Base-Backbone interact. energy: 1.776 local terms energy: -97.905131 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -397.344912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.344912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.400160 (E_RNA) where: Base-Base interactions energy: -296.805 where: short stacking energy: -106.730 Base-Backbone interact. energy: 0.623 local terms energy: -105.218654 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -592.268314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.268314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.350980 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.002 local terms energy: -166.009919 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -564.190782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.352122 (E_RNA) where: Base-Base interactions energy: -405.800 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.344 local terms energy: -158.208206 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -45.177 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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -514.812488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.812488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.200406 (E_RNA) where: Base-Base interactions energy: -375.272 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.205 local terms energy: -143.723417 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -521.037571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.037571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817512 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -135.770 Base-Backbone interact. energy: -1.494 local terms energy: -150.600090 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -41.294 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -463.267676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.267676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.180571 (E_RNA) where: Base-Base interactions energy: -335.445 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.845 local terms energy: -131.890214 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -483.972858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.972858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.654343 (E_RNA) where: Base-Base interactions energy: -356.359 where: short stacking energy: -128.338 Base-Backbone interact. energy: 0.526 local terms energy: -129.820603 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -473.344128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.344128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.250749 (E_RNA) where: Base-Base interactions energy: -347.128 where: short stacking energy: -124.341 Base-Backbone interact. energy: -0.241 local terms energy: -130.882573 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -379.280704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.280704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.772579 (E_RNA) where: Base-Base interactions energy: -275.082 where: short stacking energy: -97.986 Base-Backbone interact. energy: -0.689 local terms energy: -114.001686 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 10.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -395.063145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.063145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.157097 (E_RNA) where: Base-Base interactions energy: -285.724 where: short stacking energy: -108.724 Base-Backbone interact. energy: -0.131 local terms energy: -123.302669 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 14.094 (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: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -317.117982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.117982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.507865 (E_RNA) where: Base-Base interactions energy: -234.217 where: short stacking energy: -74.623 Base-Backbone interact. energy: 6.069 local terms energy: -99.359091 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -594.171004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385496 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.002 local terms energy: -174.573591 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.693 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -556.799456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416116 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -155.594 Base-Backbone interact. energy: 1.821 local terms energy: -150.059593 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -44.642 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: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -514.369394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.369394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.853597 (E_RNA) where: Base-Base interactions energy: -371.673 where: short stacking energy: -144.718 Base-Backbone interact. energy: -0.287 local terms energy: -144.892901 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -522.074899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.074899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.472785 (E_RNA) where: Base-Base interactions energy: -377.296 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.254 local terms energy: -144.923082 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -40.463 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -461.457662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.457662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.592443 (E_RNA) where: Base-Base interactions energy: -341.128 where: short stacking energy: -126.819 Base-Backbone interact. energy: 0.198 local terms energy: -128.662026 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 8.135 (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: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -490.983350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.983350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.657141 (E_RNA) where: Base-Base interactions energy: -358.167 where: short stacking energy: -131.163 Base-Backbone interact. energy: -0.442 local terms energy: -134.047928 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -468.198032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.198032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.259680 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.092 local terms energy: -138.580484 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -412.936342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.936342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.931749 (E_RNA) where: Base-Base interactions energy: -299.287 where: short stacking energy: -108.654 Base-Backbone interact. energy: 0.133 local terms energy: -121.777652 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -370.622635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.622635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.268534 (E_RNA) where: Base-Base interactions energy: -261.964 where: short stacking energy: -98.168 Base-Backbone interact. energy: -1.715 local terms energy: -125.588791 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 18.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -284.255233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.255233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.750196 (E_RNA) where: Base-Base interactions energy: -207.847 where: short stacking energy: -73.491 Base-Backbone interact. energy: -0.155 local terms energy: -86.448568 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -585.467058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.467058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.554581 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.001 local terms energy: -163.024831 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -565.770290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.770290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.059054 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.445 local terms energy: -157.983466 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -47.166 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -512.367979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.367979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.385034 (E_RNA) where: Base-Base interactions energy: -379.880 where: short stacking energy: -145.596 Base-Backbone interact. energy: 1.064 local terms energy: -138.568659 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -514.353035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.561328 (E_RNA) where: Base-Base interactions energy: -378.391 where: short stacking energy: -139.267 Base-Backbone interact. energy: 0.694 local terms energy: -136.864237 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -36.271 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: 38 Temperature: 1.100000 Total energy: -507.424148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.424148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.324865 (E_RNA) where: Base-Base interactions energy: -368.982 where: short stacking energy: -135.812 Base-Backbone interact. energy: -1.651 local terms energy: -137.692169 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -445.895095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.895095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.528684 (E_RNA) where: Base-Base interactions energy: -323.840 where: short stacking energy: -120.056 Base-Backbone interact. energy: 0.768 local terms energy: -130.010326 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -482.671938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.671938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.828176 (E_RNA) where: Base-Base interactions energy: -357.603 where: short stacking energy: -121.939 Base-Backbone interact. energy: -0.271 local terms energy: -126.953556 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -408.789820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.789820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.511595 (E_RNA) where: Base-Base interactions energy: -292.409 where: short stacking energy: -103.631 Base-Backbone interact. energy: -0.789 local terms energy: -123.313296 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 7.722 (S_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: -372.276603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.276603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.882485 (E_RNA) where: Base-Base interactions energy: -280.434 where: short stacking energy: -107.533 Base-Backbone interact. energy: 3.102 local terms energy: -104.550501 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 9.606 (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: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -348.956219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.956219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.680096 (E_RNA) where: Base-Base interactions energy: -258.186 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.827 local terms energy: -98.666973 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -583.069640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.206340 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.004 local terms energy: -168.046079 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.792 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -565.160290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.160290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234291 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.622 local terms energy: -155.870167 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -43.289 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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -513.669284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.669284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.254821 (E_RNA) where: Base-Base interactions energy: -377.283 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.061 local terms energy: -137.910259 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -507.655997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.655997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.260382 (E_RNA) where: Base-Base interactions energy: -364.305 where: short stacking energy: -131.912 Base-Backbone interact. energy: 3.327 local terms energy: -147.282782 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -37.238 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -502.449970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.449970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.440985 (E_RNA) where: Base-Base interactions energy: -370.354 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.242 local terms energy: -132.845540 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -488.828040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.828040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.336450 (E_RNA) where: Base-Base interactions energy: -357.877 where: short stacking energy: -130.635 Base-Backbone interact. energy: 0.119 local terms energy: -132.578752 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -454.854959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.854959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.527794 (E_RNA) where: Base-Base interactions energy: -340.490 where: short stacking energy: -124.289 Base-Backbone interact. energy: 4.722 local terms energy: -123.759576 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -381.465503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.465503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.629518 (E_RNA) where: Base-Base interactions energy: -281.847 where: short stacking energy: -96.728 Base-Backbone interact. energy: -1.840 local terms energy: -107.943204 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 10.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -384.128576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.128576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.405407 (E_RNA) where: Base-Base interactions energy: -277.579 where: short stacking energy: -93.894 Base-Backbone interact. energy: -0.189 local terms energy: -112.637128 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -319.500223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.500223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.646629 (E_RNA) where: Base-Base interactions energy: -234.486 where: short stacking energy: -79.615 Base-Backbone interact. energy: -1.367 local terms energy: -93.294082 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 9.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -567.083927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.083927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.233226 (E_RNA) where: Base-Base interactions energy: -409.606 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.326 local terms energy: -157.301151 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -47.135 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -574.048643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.048643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.671324 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.000 local terms energy: -158.219304 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.785 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -522.933520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.933520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.174231 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -132.965 Base-Backbone interact. energy: 0.144 local terms energy: -148.157311 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -505.534301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.534301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.226791 (E_RNA) where: Base-Base interactions energy: -356.967 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.107 local terms energy: -152.152700 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -483.864278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.864278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.482211 (E_RNA) where: Base-Base interactions energy: -350.674 where: short stacking energy: -134.023 Base-Backbone interact. energy: -1.023 local terms energy: -137.785816 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -490.451955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.451955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.885017 (E_RNA) where: Base-Base interactions energy: -348.919 where: short stacking energy: -128.060 Base-Backbone interact. energy: -0.168 local terms energy: -142.797614 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -438.344982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.344982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.657830 (E_RNA) where: Base-Base interactions energy: -313.883 where: short stacking energy: -119.243 Base-Backbone interact. energy: -0.901 local terms energy: -136.873794 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 13.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -388.917371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.917371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.384980 (E_RNA) where: Base-Base interactions energy: -279.677 where: short stacking energy: -103.977 Base-Backbone interact. energy: -0.210 local terms energy: -117.498747 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 8.468 (S_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: 40 Temperature: 1.300000 Total energy: -340.904282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.904282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.038813 (E_RNA) where: Base-Base interactions energy: -263.488 where: short stacking energy: -92.942 Base-Backbone interact. energy: -0.303 local terms energy: -87.247464 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 10.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -374.575713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.575713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.719777 (E_RNA) where: Base-Base interactions energy: -275.100 where: short stacking energy: -98.410 Base-Backbone interact. energy: -0.244 local terms energy: -108.070899 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -566.155533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.155533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.321746 (E_RNA) where: Base-Base interactions energy: -412.265 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.420 local terms energy: -153.637360 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -47.105 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: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -575.537919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.537919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650286 (E_RNA) where: Base-Base interactions energy: -412.168 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.000 local terms energy: -163.482309 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -48.835 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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -529.742947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.742947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.016987 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -139.794 Base-Backbone interact. energy: -2.178 local terms energy: -146.393099 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -502.556632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.556632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.000503 (E_RNA) where: Base-Base interactions energy: -359.895 where: short stacking energy: -136.055 Base-Backbone interact. energy: -0.119 local terms energy: -144.986531 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -489.522233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.522233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.048387 (E_RNA) where: Base-Base interactions energy: -361.030 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.224 local terms energy: -130.795186 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -436.595998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.595998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.595919 (E_RNA) where: Base-Base interactions energy: -335.838 where: short stacking energy: -107.286 Base-Backbone interact. energy: -0.465 local terms energy: -104.292860 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -496.858296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.858296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.096186 (E_RNA) where: Base-Base interactions energy: -355.530 where: short stacking energy: -126.785 Base-Backbone interact. energy: 0.546 local terms energy: -143.112243 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -38.787 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: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -368.169261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.169261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.156531 (E_RNA) where: Base-Base interactions energy: -278.395 where: short stacking energy: -106.572 Base-Backbone interact. energy: 4.519 local terms energy: -114.280960 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 19.987 (S_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: 41 Temperature: 1.300000 Total energy: -376.946611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.946611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.961934 (E_RNA) where: Base-Base interactions energy: -280.525 where: short stacking energy: -111.190 Base-Backbone interact. energy: 3.028 local terms energy: -109.465059 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 10.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -368.113949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.113949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.601112 (E_RNA) where: Base-Base interactions energy: -264.086 where: short stacking energy: -99.194 Base-Backbone interact. energy: 1.425 local terms energy: -113.940130 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 8.487 (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: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -567.919810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.148778 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.128 local terms energy: -165.552796 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -46.585 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: 42 Temperature: 0.950000 Total energy: -577.718448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.718448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.003312 (E_RNA) where: Base-Base interactions energy: -412.525 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.005 local terms energy: -165.671620 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -534.925191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.925191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.195363 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.239 local terms energy: -144.356116 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -42.317 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: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -508.323192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.323192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.180839 (E_RNA) where: Base-Base interactions energy: -370.037 where: short stacking energy: -138.250 Base-Backbone interact. energy: -1.120 local terms energy: -141.023247 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -490.451331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.451331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.348816 (E_RNA) where: Base-Base interactions energy: -359.257 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.188 local terms energy: -135.903688 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -455.380534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.380534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.274299 (E_RNA) where: Base-Base interactions energy: -325.127 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.685 local terms energy: -135.461880 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 5.894 (S_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: -503.364156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.364156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.763578 (E_RNA) where: Base-Base interactions energy: -369.119 where: short stacking energy: -134.195 Base-Backbone interact. energy: -0.352 local terms energy: -134.292279 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -39.690 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: 42 Temperature: 1.250000 Total energy: -361.385272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.385272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.279351 (E_RNA) where: Base-Base interactions energy: -254.532 where: short stacking energy: -100.405 Base-Backbone interact. energy: 1.136 local terms energy: -117.052326 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -395.365470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.365470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.242000 (E_RNA) where: Base-Base interactions energy: -282.245 where: short stacking energy: -107.880 Base-Backbone interact. energy: -1.700 local terms energy: -125.297340 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 13.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -374.338312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.338312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.155565 (E_RNA) where: Base-Base interactions energy: -267.219 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.384 local terms energy: -112.552986 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -571.567898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.567898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.695891 (E_RNA) where: Base-Base interactions energy: -408.781 where: short stacking energy: -150.602 Base-Backbone interact. energy: -0.071 local terms energy: -162.844271 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -47.374 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: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -578.013263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.013263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189483 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.002 local terms energy: -163.006112 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -52.237 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: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -535.124598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.124598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.172189 (E_RNA) where: Base-Base interactions energy: -390.859 where: short stacking energy: -137.730 Base-Backbone interact. energy: -1.391 local terms energy: -143.921881 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -504.311959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.311959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.997955 (E_RNA) where: Base-Base interactions energy: -373.146 where: short stacking energy: -138.339 Base-Backbone interact. energy: -0.492 local terms energy: -135.359485 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -489.937188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.937188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.360791 (E_RNA) where: Base-Base interactions energy: -360.688 where: short stacking energy: -134.570 Base-Backbone interact. energy: -0.181 local terms energy: -129.609703 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -503.486881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.486881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.906639 (E_RNA) where: Base-Base interactions energy: -383.390 where: short stacking energy: -139.765 Base-Backbone interact. energy: 6.200 local terms energy: -126.716599 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -37.433 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: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -435.479885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.479885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.428652 (E_RNA) where: Base-Base interactions energy: -323.841 where: short stacking energy: -111.757 Base-Backbone interact. energy: 2.451 local terms energy: -119.038605 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -396.982086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.982086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.994056 (E_RNA) where: Base-Base interactions energy: -273.025 where: short stacking energy: -105.778 Base-Backbone interact. energy: -1.486 local terms energy: -133.482925 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 11.012 (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: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -320.779378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.779378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.705636 (E_RNA) where: Base-Base interactions energy: -226.878 where: short stacking energy: -88.868 Base-Backbone interact. energy: 0.781 local terms energy: -105.608148 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 10.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -398.517725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.517725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.373408 (E_RNA) where: Base-Base interactions energy: -292.894 where: short stacking energy: -111.811 Base-Backbone interact. energy: 1.454 local terms energy: -113.932956 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -588.522008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708701 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.001 local terms energy: -166.127622 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -52.236 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -555.671900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.671900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.016747 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.006 local terms energy: -162.603019 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.006 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: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -532.888431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.888431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.209506 (E_RNA) where: Base-Base interactions energy: -393.666 where: short stacking energy: -146.771 Base-Backbone interact. energy: -1.809 local terms energy: -137.734195 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -41.644 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -504.661863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.661863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.481828 (E_RNA) where: Base-Base interactions energy: -365.889 where: short stacking energy: -135.432 Base-Backbone interact. energy: -0.134 local terms energy: -141.458172 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -519.571672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.571672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.290996 (E_RNA) where: Base-Base interactions energy: -382.402 where: short stacking energy: -146.260 Base-Backbone interact. energy: 1.723 local terms energy: -139.612424 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -463.938507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.938507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.536387 (E_RNA) where: Base-Base interactions energy: -333.488 where: short stacking energy: -130.623 Base-Backbone interact. energy: -0.947 local terms energy: -134.112238 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -422.595271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.595271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.982231 (E_RNA) where: Base-Base interactions energy: -321.462 where: short stacking energy: -118.382 Base-Backbone interact. energy: -1.001 local terms energy: -108.519590 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -411.574729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.574729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.700455 (E_RNA) where: Base-Base interactions energy: -307.933 where: short stacking energy: -105.548 Base-Backbone interact. energy: -1.232 local terms energy: -109.535309 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -394.699921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.699921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.794262 (E_RNA) where: Base-Base interactions energy: -288.274 where: short stacking energy: -106.339 Base-Backbone interact. energy: -0.168 local terms energy: -113.352385 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 7.094 (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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -293.307351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.307351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.109492 (E_RNA) where: Base-Base interactions energy: -213.214 where: short stacking energy: -76.601 Base-Backbone interact. energy: 0.826 local terms energy: -92.721501 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 11.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -583.609479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.609479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.996978 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.003 local terms energy: -163.827538 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.386 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: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -542.182912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.182912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.017562 (E_RNA) where: Base-Base interactions energy: -393.652 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.586 local terms energy: -148.779417 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -553.278491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.278491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.882106 (E_RNA) where: Base-Base interactions energy: -402.149 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.006 local terms energy: -151.726995 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -45.007 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: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -533.787557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.787557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.251108 (E_RNA) where: Base-Base interactions energy: -391.220 where: short stacking energy: -149.019 Base-Backbone interact. energy: 1.005 local terms energy: -144.036453 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -39.393 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -502.192359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.192359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.075662 (E_RNA) where: Base-Base interactions energy: -365.716 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.204 local terms energy: -138.156102 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -468.993921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.993921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.271106 (E_RNA) where: Base-Base interactions energy: -339.642 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.857 local terms energy: -131.771702 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -422.097934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.097934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.224626 (E_RNA) where: Base-Base interactions energy: -309.353 where: short stacking energy: -116.188 Base-Backbone interact. energy: 0.474 local terms energy: -118.346054 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -402.384312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.384312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.743640 (E_RNA) where: Base-Base interactions energy: -280.423 where: short stacking energy: -97.232 Base-Backbone interact. energy: 2.165 local terms energy: -129.486102 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -381.614024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.614024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.037156 (E_RNA) where: Base-Base interactions energy: -271.797 where: short stacking energy: -101.089 Base-Backbone interact. energy: 0.471 local terms energy: -118.711022 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -307.673037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.673037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.367264 (E_RNA) where: Base-Base interactions energy: -216.839 where: short stacking energy: -77.599 Base-Backbone interact. energy: -0.089 local terms energy: -105.632177 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 14.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -544.426268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.426268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845504 (E_RNA) where: Base-Base interactions energy: -391.171 where: short stacking energy: -143.172 Base-Backbone interact. energy: -0.774 local terms energy: -152.900623 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -43.818 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: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -574.808935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.877208 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.238 local terms energy: -154.760467 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -555.517336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.517336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.796914 (E_RNA) where: Base-Base interactions energy: -397.603 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.135 local terms energy: -158.058829 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -44.244 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: 46 Temperature: 1.050000 Total energy: -536.785643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.006521 (E_RNA) where: Base-Base interactions energy: -387.190 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.216 local terms energy: -149.600006 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -43.000 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: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -497.707376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.707376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.148245 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -126.178 Base-Backbone interact. energy: -0.075 local terms energy: -126.528874 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -41.875 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -469.357064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.357064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.632059 (E_RNA) where: Base-Base interactions energy: -348.598 where: short stacking energy: -128.216 Base-Backbone interact. energy: -0.289 local terms energy: -122.745106 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -422.209605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.209605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.340451 (E_RNA) where: Base-Base interactions energy: -307.289 where: short stacking energy: -117.491 Base-Backbone interact. energy: 5.735 local terms energy: -128.787060 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -422.425047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.425047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.022242 (E_RNA) where: Base-Base interactions energy: -304.700 where: short stacking energy: -120.830 Base-Backbone interact. energy: -0.581 local terms energy: -127.741185 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 10.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -375.784501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.784501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.443527 (E_RNA) where: Base-Base interactions energy: -286.439 where: short stacking energy: -104.271 Base-Backbone interact. energy: 0.293 local terms energy: -96.297927 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -319.329369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.329369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.990877 (E_RNA) where: Base-Base interactions energy: -228.437 where: short stacking energy: -65.095 Base-Backbone interact. energy: 1.347 local terms energy: -102.901132 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 10.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -548.527160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.643635 (E_RNA) where: Base-Base interactions energy: -392.186 where: short stacking energy: -143.194 Base-Backbone interact. energy: -0.381 local terms energy: -156.077189 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -43.998 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: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -577.945374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.110805 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.002 local terms energy: -159.101238 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -47.150 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -550.401122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.401122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.541639 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.098 local terms energy: -147.529171 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -499.538582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.538582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.560935 (E_RNA) where: Base-Base interactions energy: -363.402 where: short stacking energy: -133.629 Base-Backbone interact. energy: -0.264 local terms energy: -136.895190 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -523.562275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.562275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.788493 (E_RNA) where: Base-Base interactions energy: -381.364 where: short stacking energy: -139.813 Base-Backbone interact. energy: -0.633 local terms energy: -141.791114 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -35.652 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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -441.014969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.014969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.600908 (E_RNA) where: Base-Base interactions energy: -312.237 where: short stacking energy: -114.935 Base-Backbone interact. energy: 2.769 local terms energy: -140.133262 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -464.217505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.217505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.043241 (E_RNA) where: Base-Base interactions energy: -341.310 where: short stacking energy: -131.011 Base-Backbone interact. energy: -1.532 local terms energy: -128.503510 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -414.077267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.077267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.001114 (E_RNA) where: Base-Base interactions energy: -300.238 where: short stacking energy: -110.750 Base-Backbone interact. energy: -0.077 local terms energy: -128.686554 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 14.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -389.481440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.481440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.320126 (E_RNA) where: Base-Base interactions energy: -275.687 where: short stacking energy: -103.229 Base-Backbone interact. energy: -0.714 local terms energy: -120.918263 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -360.910738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.910738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.074447 (E_RNA) where: Base-Base interactions energy: -257.973 where: short stacking energy: -94.428 Base-Backbone interact. energy: -1.032 local terms energy: -110.804070 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -575.063369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.166453 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.001 local terms energy: -164.903191 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.181 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -534.442882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.442882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.657451 (E_RNA) where: Base-Base interactions energy: -380.897 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.222 local terms energy: -153.538101 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -40.444 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -545.745412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951522 (E_RNA) where: Base-Base interactions energy: -402.037 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.043 local terms energy: -143.872165 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -44.475 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: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -505.923150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.923150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.651213 (E_RNA) where: Base-Base interactions energy: -370.559 where: short stacking energy: -144.010 Base-Backbone interact. energy: 0.313 local terms energy: -137.405046 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -535.301467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.301467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.034624 (E_RNA) where: Base-Base interactions energy: -400.963 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.372 local terms energy: -134.699691 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -38.179 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: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -432.988896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.988896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.344203 (E_RNA) where: Base-Base interactions energy: -312.759 where: short stacking energy: -114.653 Base-Backbone interact. energy: -1.315 local terms energy: -124.270189 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -471.263154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.263154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.550398 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -130.986 Base-Backbone interact. energy: 0.157 local terms energy: -121.374603 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -424.482883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.482883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.986466 (E_RNA) where: Base-Base interactions energy: -314.452 where: short stacking energy: -118.673 Base-Backbone interact. energy: 1.696 local terms energy: -125.230008 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 13.504 (S_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: -414.944787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.944787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.346088 (E_RNA) where: Base-Base interactions energy: -288.707 where: short stacking energy: -101.970 Base-Backbone interact. energy: -0.138 local terms energy: -133.502001 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -355.215297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.215297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.193758 (E_RNA) where: Base-Base interactions energy: -256.841 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.290 local terms energy: -109.229071 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 8.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -578.535958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.550968 (E_RNA) where: Base-Base interactions energy: -419.552 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.000 local terms energy: -159.462699 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -558.672847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.672847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.930954 (E_RNA) where: Base-Base interactions energy: -406.720 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.043 local terms energy: -154.014409 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -534.106335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.106335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799745 (E_RNA) where: Base-Base interactions energy: -389.358 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.294 local terms energy: -145.147320 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -40.120 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -539.912537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077827 (E_RNA) where: Base-Base interactions energy: -397.748 where: short stacking energy: -146.707 Base-Backbone interact. energy: 1.913 local terms energy: -144.242046 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -38.700 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -497.602684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.602684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.411521 (E_RNA) where: Base-Base interactions energy: -356.901 where: short stacking energy: -131.100 Base-Backbone interact. energy: -0.332 local terms energy: -144.178734 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -474.940182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.940182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.526787 (E_RNA) where: Base-Base interactions energy: -337.459 where: short stacking energy: -128.529 Base-Backbone interact. energy: 0.331 local terms energy: -141.399198 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -438.424462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.424462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.318702 (E_RNA) where: Base-Base interactions energy: -320.283 where: short stacking energy: -108.921 Base-Backbone interact. energy: -0.193 local terms energy: -125.841934 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -429.425803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.425803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.748808 (E_RNA) where: Base-Base interactions energy: -318.807 where: short stacking energy: -114.125 Base-Backbone interact. energy: -0.107 local terms energy: -117.835162 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 7.323 (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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -416.792428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.792428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.485853 (E_RNA) where: Base-Base interactions energy: -301.150 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.467 local terms energy: -128.868865 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 13.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -355.730967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.730967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.174349 (E_RNA) where: Base-Base interactions energy: -256.151 where: short stacking energy: -94.727 Base-Backbone interact. energy: 0.643 local terms energy: -111.279375 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 10.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -581.250341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.250341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.405921 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.004 local terms energy: -166.553700 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -49.967 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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -574.181503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.181503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662326 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.011 local terms energy: -163.204128 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.504 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -541.247505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.247505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802087 (E_RNA) where: Base-Base interactions energy: -385.336 where: short stacking energy: -146.291 Base-Backbone interact. energy: 1.011 local terms energy: -157.476445 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -40.419 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: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -534.751657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.751657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.136985 (E_RNA) where: Base-Base interactions energy: -383.117 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.300 local terms energy: -152.719908 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -489.647998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.647998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.995578 (E_RNA) where: Base-Base interactions energy: -353.438 where: short stacking energy: -130.513 Base-Backbone interact. energy: 1.739 local terms energy: -143.296299 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 5.348 (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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -485.920288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.920288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.639667 (E_RNA) where: Base-Base interactions energy: -357.952 where: short stacking energy: -139.384 Base-Backbone interact. energy: 0.523 local terms energy: -131.210279 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -420.482889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.482889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.213793 (E_RNA) where: Base-Base interactions energy: -309.061 where: short stacking energy: -105.904 Base-Backbone interact. energy: 0.027 local terms energy: -114.179735 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -404.153676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.153676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.132588 (E_RNA) where: Base-Base interactions energy: -290.885 where: short stacking energy: -102.651 Base-Backbone interact. energy: -0.529 local terms energy: -116.718450 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -422.100643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.100643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.330292 (E_RNA) where: Base-Base interactions energy: -295.607 where: short stacking energy: -109.756 Base-Backbone interact. energy: -1.488 local terms energy: -134.234955 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -368.893551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.893551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.916921 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -104.945 Base-Backbone interact. energy: -0.784 local terms energy: -107.386605 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 11.023 (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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -592.477869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.865755 (E_RNA) where: Base-Base interactions energy: -420.421 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.001 local terms energy: -172.443990 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -51.107 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: 51 Temperature: 0.950000 Total energy: -556.931097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.931097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245918 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.702 local terms energy: -147.256413 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -43.848 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: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -562.404065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.404065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.830541 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.001 local terms energy: -165.414405 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -530.262819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.262819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.718178 (E_RNA) where: Base-Base interactions energy: -383.776 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.079 local terms energy: -148.863309 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -488.494135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.494135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.248405 (E_RNA) where: Base-Base interactions energy: -344.443 where: short stacking energy: -124.572 Base-Backbone interact. energy: 0.260 local terms energy: -147.065021 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -480.765463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.765463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.294881 (E_RNA) where: Base-Base interactions energy: -348.335 where: short stacking energy: -133.690 Base-Backbone interact. energy: -2.480 local terms energy: -142.479605 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 12.529 (S_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: 51 Temperature: 1.200000 Total energy: -433.456609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.456609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.831313 (E_RNA) where: Base-Base interactions energy: -301.100 where: short stacking energy: -113.777 Base-Backbone interact. energy: -0.157 local terms energy: -135.574899 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -422.148107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.148107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.703313 (E_RNA) where: Base-Base interactions energy: -320.977 where: short stacking energy: -121.131 Base-Backbone interact. energy: -0.540 local terms energy: -109.186149 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -395.331217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.331217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.554752 (E_RNA) where: Base-Base interactions energy: -279.331 where: short stacking energy: -99.811 Base-Backbone interact. energy: -0.004 local terms energy: -121.218815 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -368.845661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.845661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.887004 (E_RNA) where: Base-Base interactions energy: -272.359 where: short stacking energy: -99.656 Base-Backbone interact. energy: 0.575 local terms energy: -108.102948 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 11.041 (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: 52 Temperature: 0.900000 Total energy: -590.187121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431588 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.000 local terms energy: -164.637056 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -50.054 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -551.447725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.447725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.575794 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.406 local terms energy: -147.220344 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -41.781 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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -564.967423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.967423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.236008 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.011 local terms energy: -155.443948 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -47.531 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: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -538.965332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.965332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.322057 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.774 local terms energy: -156.189923 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -480.098185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.098185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.236026 (E_RNA) where: Base-Base interactions energy: -356.059 where: short stacking energy: -127.931 Base-Backbone interact. energy: -0.688 local terms energy: -130.489001 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -472.195452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.195452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.927195 (E_RNA) where: Base-Base interactions energy: -337.338 where: short stacking energy: -127.193 Base-Backbone interact. energy: 1.834 local terms energy: -140.423016 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -441.858580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.858580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.389925 (E_RNA) where: Base-Base interactions energy: -333.378 where: short stacking energy: -121.708 Base-Backbone interact. energy: 0.659 local terms energy: -112.670633 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 3.531 (S_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: 52 Temperature: 1.250000 Total energy: -413.785043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.785043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.239494 (E_RNA) where: Base-Base interactions energy: -316.930 where: short stacking energy: -109.138 Base-Backbone interact. energy: -0.249 local terms energy: -100.060723 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 3.454 (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: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -397.145005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.145005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.953551 (E_RNA) where: Base-Base interactions energy: -288.454 where: short stacking energy: -105.820 Base-Backbone interact. energy: 0.596 local terms energy: -119.095746 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -359.687611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.687611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.274628 (E_RNA) where: Base-Base interactions energy: -257.374 where: short stacking energy: -98.784 Base-Backbone interact. energy: -1.079 local terms energy: -110.721242 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -586.036691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.036691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.217893 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.001 local terms energy: -162.069198 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.914 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -582.566782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.566782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978254 (E_RNA) where: Base-Base interactions energy: -413.496 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.002 local terms energy: -169.480649 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.579 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: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -551.391346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.539597 (E_RNA) where: Base-Base interactions energy: -404.276 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.374 local terms energy: -146.889486 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -43.988 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -521.408641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.408641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.803320 (E_RNA) where: Base-Base interactions energy: -375.158 where: short stacking energy: -132.716 Base-Backbone interact. energy: 2.237 local terms energy: -149.882691 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -482.431925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.431925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.844975 (E_RNA) where: Base-Base interactions energy: -348.673 where: short stacking energy: -139.474 Base-Backbone interact. energy: 0.852 local terms energy: -146.024444 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 11.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -470.789408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.789408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.470320 (E_RNA) where: Base-Base interactions energy: -344.204 where: short stacking energy: -135.911 Base-Backbone interact. energy: -0.029 local terms energy: -133.304077 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -429.460195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.460195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.407405 (E_RNA) where: Base-Base interactions energy: -310.427 where: short stacking energy: -113.483 Base-Backbone interact. energy: -1.261 local terms energy: -125.718813 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -405.000236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.000236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.862143 (E_RNA) where: Base-Base interactions energy: -296.588 where: short stacking energy: -106.166 Base-Backbone interact. energy: 1.354 local terms energy: -117.627456 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -410.988865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.988865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.701563 (E_RNA) where: Base-Base interactions energy: -307.337 where: short stacking energy: -118.983 Base-Backbone interact. energy: -0.495 local terms energy: -113.868747 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -383.199596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.199596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.830115 (E_RNA) where: Base-Base interactions energy: -277.925 where: short stacking energy: -94.752 Base-Backbone interact. energy: 5.240 local terms energy: -116.144637 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -592.541676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.726735 (E_RNA) where: Base-Base interactions energy: -422.830 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.001 local terms energy: -169.896094 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -51.899 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: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -574.946945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.313668 (E_RNA) where: Base-Base interactions energy: -413.476 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.001 local terms energy: -162.379652 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -553.855360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.855360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.024832 (E_RNA) where: Base-Base interactions energy: -402.625 where: short stacking energy: -149.853 Base-Backbone interact. energy: 1.663 local terms energy: -153.063111 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -42.927 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -530.657989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.657989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.261263 (E_RNA) where: Base-Base interactions energy: -383.815 where: short stacking energy: -137.699 Base-Backbone interact. energy: -0.278 local terms energy: -147.168235 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -38.579 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: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -491.794541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.794541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.825365 (E_RNA) where: Base-Base interactions energy: -349.719 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.482 local terms energy: -142.624348 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 1.031 (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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -470.251537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.251537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.943704 (E_RNA) where: Base-Base interactions energy: -349.662 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.683 local terms energy: -128.598322 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -427.335469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.335469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.614526 (E_RNA) where: Base-Base interactions energy: -306.215 where: short stacking energy: -112.056 Base-Backbone interact. energy: -0.806 local terms energy: -127.593972 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -419.400417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.400417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.433486 (E_RNA) where: Base-Base interactions energy: -311.004 where: short stacking energy: -114.861 Base-Backbone interact. energy: 0.170 local terms energy: -123.598638 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 15.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -437.093726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.093726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.042613 (E_RNA) where: Base-Base interactions energy: -321.472 where: short stacking energy: -119.845 Base-Backbone interact. energy: -0.385 local terms energy: -118.186211 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -396.641039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.641039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.281502 (E_RNA) where: Base-Base interactions energy: -285.009 where: short stacking energy: -106.659 Base-Backbone interact. energy: 2.185 local terms energy: -122.457347 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -589.489974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.056078 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.000 local terms energy: -172.483037 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -52.245 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: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -580.044532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.044532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298125 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -164.582 Base-Backbone interact. energy: 0.966 local terms energy: -159.054828 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.147 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -547.945651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.245236 (E_RNA) where: Base-Base interactions energy: -409.657 where: short stacking energy: -158.285 Base-Backbone interact. energy: 3.200 local terms energy: -141.789052 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -41.817 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: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -524.671051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.671051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.728104 (E_RNA) where: Base-Base interactions energy: -383.840 where: short stacking energy: -144.957 Base-Backbone interact. energy: -1.020 local terms energy: -140.868300 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 1.057 (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: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -477.720445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.720445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.103042 (E_RNA) where: Base-Base interactions energy: -344.072 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.132 local terms energy: -138.899128 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -413.431606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.431606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.945017 (E_RNA) where: Base-Base interactions energy: -303.252 where: short stacking energy: -111.111 Base-Backbone interact. energy: 0.976 local terms energy: -123.669804 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 12.513 (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: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -456.774215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.774215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.648268 (E_RNA) where: Base-Base interactions energy: -338.305 where: short stacking energy: -128.847 Base-Backbone interact. energy: -0.815 local terms energy: -126.528184 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 8.874 (S_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: 55 Temperature: 1.250000 Total energy: -459.107657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.107657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.944149 (E_RNA) where: Base-Base interactions energy: -333.718 where: short stacking energy: -124.857 Base-Backbone interact. energy: -0.839 local terms energy: -126.386603 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -398.135239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.135239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.405056 (E_RNA) where: Base-Base interactions energy: -288.460 where: short stacking energy: -110.571 Base-Backbone interact. energy: -0.349 local terms energy: -119.596011 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 10.270 (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: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -387.626939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.626939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.462919 (E_RNA) where: Base-Base interactions energy: -283.075 where: short stacking energy: -98.495 Base-Backbone interact. energy: -1.897 local terms energy: -110.490544 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -585.623211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.766136 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.053 local terms energy: -169.320275 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -50.611 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -576.559032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.559032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.635523 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.001 local terms energy: -160.671460 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -49.078 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -542.885632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.885632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.670498 (E_RNA) where: Base-Base interactions energy: -389.766 where: short stacking energy: -145.498 Base-Backbone interact. energy: 1.340 local terms energy: -155.244709 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -518.740290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.740290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.477397 (E_RNA) where: Base-Base interactions energy: -376.874 where: short stacking energy: -139.175 Base-Backbone interact. energy: 3.252 local terms energy: -146.234877 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -494.011129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.011129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.446822 (E_RNA) where: Base-Base interactions energy: -358.379 where: short stacking energy: -133.275 Base-Backbone interact. energy: -0.516 local terms energy: -136.551801 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 1.436 (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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -399.840427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.840427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.269494 (E_RNA) where: Base-Base interactions energy: -288.665 where: short stacking energy: -106.624 Base-Backbone interact. energy: 1.315 local terms energy: -125.918947 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 13.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -465.951929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.951929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.567017 (E_RNA) where: Base-Base interactions energy: -341.955 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.580 local terms energy: -126.031958 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -446.868285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.868285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.440842 (E_RNA) where: Base-Base interactions energy: -330.968 where: short stacking energy: -121.837 Base-Backbone interact. energy: 0.115 local terms energy: -120.588196 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 4.573 (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: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -405.291219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.291219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.701503 (E_RNA) where: Base-Base interactions energy: -288.785 where: short stacking energy: -111.776 Base-Backbone interact. energy: 0.856 local terms energy: -128.772536 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 11.410 (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: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -386.214976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.214976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.540409 (E_RNA) where: Base-Base interactions energy: -286.399 where: short stacking energy: -99.449 Base-Backbone interact. energy: -0.678 local terms energy: -104.462623 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -593.858403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928568 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.006 local terms energy: -175.607600 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -50.883 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: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -560.952572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.952572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440915 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -157.302 Base-Backbone interact. energy: 1.738 local terms energy: -141.033592 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -40.275 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: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -580.746811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.746811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.018206 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.000 local terms energy: -169.720347 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.825 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -529.094627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.094627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.908541 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -143.128 Base-Backbone interact. energy: 2.465 local terms energy: -135.582552 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -493.845395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.845395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.587993 (E_RNA) where: Base-Base interactions energy: -350.641 where: short stacking energy: -126.604 Base-Backbone interact. energy: -0.103 local terms energy: -144.843154 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -455.053780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.053780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.234522 (E_RNA) where: Base-Base interactions energy: -328.699 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.606 local terms energy: -130.929559 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -390.107112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.107112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.553810 (E_RNA) where: Base-Base interactions energy: -296.268 where: short stacking energy: -104.510 Base-Backbone interact. energy: -0.283 local terms energy: -103.002588 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -440.505004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.505004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.214828 (E_RNA) where: Base-Base interactions energy: -329.230 where: short stacking energy: -116.094 Base-Backbone interact. energy: -0.190 local terms energy: -116.794237 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 5.710 (S_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: 57 Temperature: 1.300000 Total energy: -435.003232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.003232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.597822 (E_RNA) where: Base-Base interactions energy: -319.200 where: short stacking energy: -106.535 Base-Backbone interact. energy: -0.255 local terms energy: -118.141880 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -376.305790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.305790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.722345 (E_RNA) where: Base-Base interactions energy: -268.475 where: short stacking energy: -91.224 Base-Backbone interact. energy: -0.256 local terms energy: -115.038770 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -586.092553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.092553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.673282 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.000 local terms energy: -165.013857 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -52.073 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -560.395668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.395668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718278 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -153.640 Base-Backbone interact. energy: 2.846 local terms energy: -158.898206 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -43.751 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -572.035737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.187357 (E_RNA) where: Base-Base interactions energy: -413.871 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.292 local terms energy: -158.024136 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.403 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -525.562806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.562806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.426835 (E_RNA) where: Base-Base interactions energy: -381.322 where: short stacking energy: -138.073 Base-Backbone interact. energy: 0.577 local terms energy: -147.302799 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -493.834123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.834123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.008008 (E_RNA) where: Base-Base interactions energy: -356.324 where: short stacking energy: -130.973 Base-Backbone interact. energy: 1.083 local terms energy: -140.766605 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -468.543251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.543251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.264948 (E_RNA) where: Base-Base interactions energy: -351.400 where: short stacking energy: -128.077 Base-Backbone interact. energy: -0.243 local terms energy: -124.622430 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 7.722 (S_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: 58 Temperature: 1.200000 Total energy: -451.966773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.966773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.835960 (E_RNA) where: Base-Base interactions energy: -321.913 where: short stacking energy: -118.831 Base-Backbone interact. energy: 0.384 local terms energy: -138.306886 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -386.292760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.292760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.016591 (E_RNA) where: Base-Base interactions energy: -272.214 where: short stacking energy: -114.033 Base-Backbone interact. energy: -0.004 local terms energy: -132.798324 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 18.724 (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: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -368.911337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.911337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.023829 (E_RNA) where: Base-Base interactions energy: -280.908 where: short stacking energy: -93.852 Base-Backbone interact. energy: 1.796 local terms energy: -95.562467 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -375.693804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.693804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.115432 (E_RNA) where: Base-Base interactions energy: -278.602 where: short stacking energy: -112.171 Base-Backbone interact. energy: 0.159 local terms energy: -109.672923 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 12.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -596.554290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.554290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.991761 (E_RNA) where: Base-Base interactions energy: -428.811 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.001 local terms energy: -168.179778 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -50.068 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: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -577.526851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.686995 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.003 local terms energy: -161.832267 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -51.628 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -551.940711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.940711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.115690 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -146.461 Base-Backbone interact. energy: 0.367 local terms energy: -160.177719 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -39.726 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -518.824652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.824652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.487115 (E_RNA) where: Base-Base interactions energy: -375.689 where: short stacking energy: -134.914 Base-Backbone interact. energy: 1.728 local terms energy: -145.526220 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -39.890 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: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -517.031846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.031846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.918739 (E_RNA) where: Base-Base interactions energy: -376.243 where: short stacking energy: -137.238 Base-Backbone interact. energy: -0.024 local terms energy: -141.651626 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -458.583512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.583512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.956403 (E_RNA) where: Base-Base interactions energy: -330.398 where: short stacking energy: -115.727 Base-Backbone interact. energy: 0.495 local terms energy: -132.053612 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -493.760648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.760648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.244320 (E_RNA) where: Base-Base interactions energy: -355.514 where: short stacking energy: -136.642 Base-Backbone interact. energy: 0.857 local terms energy: -144.588299 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -40.742 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: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -395.162117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.162117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.187589 (E_RNA) where: Base-Base interactions energy: -288.223 where: short stacking energy: -104.762 Base-Backbone interact. energy: 1.652 local terms energy: -121.617274 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 13.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -401.524408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.524408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.072805 (E_RNA) where: Base-Base interactions energy: -297.957 where: short stacking energy: -99.545 Base-Backbone interact. energy: 0.852 local terms energy: -109.246923 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -376.933376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.933376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.981513 (E_RNA) where: Base-Base interactions energy: -267.104 where: short stacking energy: -106.118 Base-Backbone interact. energy: 0.282 local terms energy: -119.159676 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 9.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -584.751960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.751960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085421 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.003 local terms energy: -164.610715 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.314 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -580.140445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.140445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577362 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.000 local terms energy: -160.694645 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -49.918 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: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -549.803999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.803999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155057 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.130 local terms energy: -153.227241 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -43.535 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: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -512.074278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.074278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.615140 (E_RNA) where: Base-Base interactions energy: -372.162 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.353 local terms energy: -140.099993 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -39.622 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: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -531.078429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.078429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.540510 (E_RNA) where: Base-Base interactions energy: -390.973 where: short stacking energy: -143.899 Base-Backbone interact. energy: -0.848 local terms energy: -139.719972 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -41.115 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: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -479.000771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.000771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.135712 (E_RNA) where: Base-Base interactions energy: -352.481 where: short stacking energy: -125.275 Base-Backbone interact. energy: -1.192 local terms energy: -127.463015 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -467.062951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.062951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.530034 (E_RNA) where: Base-Base interactions energy: -343.584 where: short stacking energy: -126.586 Base-Backbone interact. energy: -1.586 local terms energy: -126.360259 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 4.467 (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: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -398.799579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.799579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.091601 (E_RNA) where: Base-Base interactions energy: -297.913 where: short stacking energy: -105.799 Base-Backbone interact. energy: 2.007 local terms energy: -110.185888 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -406.899338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.899338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.379778 (E_RNA) where: Base-Base interactions energy: -287.701 where: short stacking energy: -99.239 Base-Backbone interact. energy: 0.335 local terms energy: -125.014438 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -382.466995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.943241 (E_RNA) where: Base-Base interactions energy: -285.114 where: short stacking energy: -101.126 Base-Backbone interact. energy: -0.102 local terms energy: -103.727267 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -578.175867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.175867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.373881 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.001 local terms energy: -166.148749 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.744 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: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -578.972087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.972087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114070 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.001 local terms energy: -161.530188 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -48.594 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: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -552.661506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.661506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.941978 (E_RNA) where: Base-Base interactions energy: -403.217 where: short stacking energy: -145.100 Base-Backbone interact. energy: 0.024 local terms energy: -149.749088 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -42.472 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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -532.015347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.015347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.866480 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -141.813 Base-Backbone interact. energy: -1.240 local terms energy: -140.974441 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -510.191454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.191454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.009425 (E_RNA) where: Base-Base interactions energy: -371.879 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.770 local terms energy: -138.658287 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -473.958636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.958636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.939627 (E_RNA) where: Base-Base interactions energy: -329.061 where: short stacking energy: -116.324 Base-Backbone interact. energy: 3.007 local terms energy: -152.885783 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -459.935323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.935323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.749444 (E_RNA) where: Base-Base interactions energy: -339.209 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.092 local terms energy: -122.448692 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -390.015481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.015481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.726008 (E_RNA) where: Base-Base interactions energy: -286.901 where: short stacking energy: -97.588 Base-Backbone interact. energy: 0.718 local terms energy: -115.543016 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 11.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -390.032033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.032033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.615654 (E_RNA) where: Base-Base interactions energy: -290.153 where: short stacking energy: -103.546 Base-Backbone interact. energy: 1.027 local terms energy: -111.565704 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -372.738294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.738294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.165773 (E_RNA) where: Base-Base interactions energy: -278.004 where: short stacking energy: -99.360 Base-Backbone interact. energy: -0.792 local terms energy: -104.370026 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 10.427 (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: 62 Temperature: 0.900000 Total energy: -585.965216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.965216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.641007 (E_RNA) where: Base-Base interactions energy: -418.252 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.001 local terms energy: -168.387626 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.901 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: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -581.617195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.617195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.958424 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.010 local terms energy: -165.635288 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.959 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -552.341057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.341057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.899913 (E_RNA) where: Base-Base interactions energy: -405.317 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.094 local terms energy: -147.489066 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -44.221 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -525.276398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.276398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.754673 (E_RNA) where: Base-Base interactions energy: -376.171 where: short stacking energy: -141.089 Base-Backbone interact. energy: -1.044 local terms energy: -148.540035 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -42.817 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: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -487.581024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.581024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.625434 (E_RNA) where: Base-Base interactions energy: -334.180 where: short stacking energy: -120.985 Base-Backbone interact. energy: -1.221 local terms energy: -156.224587 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -497.365335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.365335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.901068 (E_RNA) where: Base-Base interactions energy: -363.509 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.303 local terms energy: -135.088777 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -469.812562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.812562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.049787 (E_RNA) where: Base-Base interactions energy: -342.218 where: short stacking energy: -123.342 Base-Backbone interact. energy: -0.063 local terms energy: -131.768429 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -389.721322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.721322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.394319 (E_RNA) where: Base-Base interactions energy: -283.905 where: short stacking energy: -98.946 Base-Backbone interact. energy: 4.275 local terms energy: -120.764115 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 10.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -384.447756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.447756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.614081 (E_RNA) where: Base-Base interactions energy: -283.660 where: short stacking energy: -94.257 Base-Backbone interact. energy: 0.406 local terms energy: -106.360465 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -377.761237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.761237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.889084 (E_RNA) where: Base-Base interactions energy: -274.256 where: short stacking energy: -103.818 Base-Backbone interact. energy: 1.775 local terms energy: -111.407382 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -600.565730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.565730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.866904 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.290 local terms energy: -175.361356 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -52.476 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -577.410614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.978536 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.001 local terms energy: -161.505427 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -559.639328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.639328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.835859 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -155.112 Base-Backbone interact. energy: 0.160 local terms energy: -149.105365 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -44.028 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -502.313697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.313697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467466 (E_RNA) where: Base-Base interactions energy: -356.871 where: short stacking energy: -131.655 Base-Backbone interact. energy: -0.668 local terms energy: -147.927533 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 3.154 (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: 63 Temperature: 1.100000 Total energy: -518.097439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.097439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.753100 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -132.215 Base-Backbone interact. energy: 3.476 local terms energy: -147.703037 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -504.910216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.910216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.422896 (E_RNA) where: Base-Base interactions energy: -374.772 where: short stacking energy: -135.518 Base-Backbone interact. energy: 1.702 local terms energy: -132.352871 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -41.273 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: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -450.147921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.147921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.126669 (E_RNA) where: Base-Base interactions energy: -317.689 where: short stacking energy: -117.124 Base-Backbone interact. energy: -0.756 local terms energy: -135.682455 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -394.128021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.128021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.918001 (E_RNA) where: Base-Base interactions energy: -276.392 where: short stacking energy: -98.309 Base-Backbone interact. energy: -0.288 local terms energy: -123.237561 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -380.947683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.947683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.092269 (E_RNA) where: Base-Base interactions energy: -280.745 where: short stacking energy: -96.267 Base-Backbone interact. energy: 0.034 local terms energy: -106.381692 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 6.145 (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: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -380.801113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.801113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.441023 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.087 local terms energy: -100.852414 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 11.640 (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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -594.961075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.096622 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.001 local terms energy: -169.074715 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -51.946 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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -581.127366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236974 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.001 local terms energy: -161.155415 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -48.713 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: 64 Temperature: 1.000000 Total energy: -544.869572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.869572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.113123 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.170 local terms energy: -145.013885 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -41.250 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: 64 Temperature: 1.050000 Total energy: -488.861769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.861769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.353695 (E_RNA) where: Base-Base interactions energy: -355.093 where: short stacking energy: -129.454 Base-Backbone interact. energy: -0.546 local terms energy: -138.714410 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -506.882743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.882743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.366709 (E_RNA) where: Base-Base interactions energy: -362.243 where: short stacking energy: -125.751 Base-Backbone interact. energy: 0.565 local terms energy: -146.689235 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -508.090709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.090709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.114625 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -142.442 Base-Backbone interact. energy: 2.292 local terms energy: -138.723073 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -456.270633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.270633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.732385 (E_RNA) where: Base-Base interactions energy: -324.780 where: short stacking energy: -120.342 Base-Backbone interact. energy: 0.146 local terms energy: -135.098623 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -382.868533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.868533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.371030 (E_RNA) where: Base-Base interactions energy: -274.850 where: short stacking energy: -105.382 Base-Backbone interact. energy: 0.354 local terms energy: -115.874912 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -378.280443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.280443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.983708 (E_RNA) where: Base-Base interactions energy: -273.927 where: short stacking energy: -95.972 Base-Backbone interact. energy: 1.088 local terms energy: -118.144398 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 12.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -381.895709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.895709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.902991 (E_RNA) where: Base-Base interactions energy: -292.298 where: short stacking energy: -107.850 Base-Backbone interact. energy: 0.874 local terms energy: -95.478417 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -584.321678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.543617 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.002 local terms energy: -163.274065 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.907 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -548.755010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.755010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.132937 (E_RNA) where: Base-Base interactions energy: -398.906 where: short stacking energy: -143.574 Base-Backbone interact. energy: -0.087 local terms energy: -150.140144 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -43.081 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: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -567.263789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.263789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.540955 (E_RNA) where: Base-Base interactions energy: -406.466 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.583 local terms energy: -160.492100 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -51.596 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: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -504.579349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.579349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.675497 (E_RNA) where: Base-Base interactions energy: -354.971 where: short stacking energy: -132.876 Base-Backbone interact. energy: 0.073 local terms energy: -150.778211 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -503.606552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.606552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.346948 (E_RNA) where: Base-Base interactions energy: -359.510 where: short stacking energy: -132.334 Base-Backbone interact. energy: -1.313 local terms energy: -144.524454 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -486.409962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.409962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.995437 (E_RNA) where: Base-Base interactions energy: -358.276 where: short stacking energy: -127.839 Base-Backbone interact. energy: 0.530 local terms energy: -132.248831 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -509.946542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.946542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.013383 (E_RNA) where: Base-Base interactions energy: -365.025 where: short stacking energy: -133.737 Base-Backbone interact. energy: 2.555 local terms energy: -148.543070 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 1.067 (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: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -410.461694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.461694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.979519 (E_RNA) where: Base-Base interactions energy: -298.892 where: short stacking energy: -110.498 Base-Backbone interact. energy: 0.359 local terms energy: -121.446963 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -381.433579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.433579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.152354 (E_RNA) where: Base-Base interactions energy: -273.631 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.036 local terms energy: -115.485305 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -383.593024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.593024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.024404 (E_RNA) where: Base-Base interactions energy: -272.464 where: short stacking energy: -96.258 Base-Backbone interact. energy: -0.393 local terms energy: -118.167711 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -582.282726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.795092 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.041 local terms energy: -168.880612 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -49.189 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -557.712089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.712089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.349575 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -153.821 Base-Backbone interact. energy: 0.213 local terms energy: -150.581007 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.637 (S_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: 66 Temperature: 1.000000 Total energy: -576.146901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.146901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.355947 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.001 local terms energy: -156.542279 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -49.365 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: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -520.547424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.340156 (E_RNA) where: Base-Base interactions energy: -382.247 where: short stacking energy: -139.077 Base-Backbone interact. energy: 1.031 local terms energy: -140.124309 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -488.506154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.506154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.686561 (E_RNA) where: Base-Base interactions energy: -351.705 where: short stacking energy: -124.818 Base-Backbone interact. energy: 0.687 local terms energy: -139.668737 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -477.960925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.960925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.131437 (E_RNA) where: Base-Base interactions energy: -348.560 where: short stacking energy: -129.875 Base-Backbone interact. energy: -1.056 local terms energy: -136.514992 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -505.801683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.801683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.689008 (E_RNA) where: Base-Base interactions energy: -372.094 where: short stacking energy: -132.707 Base-Backbone interact. energy: -0.217 local terms energy: -134.377947 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -380.715689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.715689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.467913 (E_RNA) where: Base-Base interactions energy: -268.449 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.516 local terms energy: -125.502580 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 13.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -380.674598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.674598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.852358 (E_RNA) where: Base-Base interactions energy: -275.663 where: short stacking energy: -89.836 Base-Backbone interact. energy: 4.726 local terms energy: -113.915544 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -362.433316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.433316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.139849 (E_RNA) where: Base-Base interactions energy: -273.302 where: short stacking energy: -89.803 Base-Backbone interact. energy: 0.992 local terms energy: -97.833711 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -588.301031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.301031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.591289 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.003 local terms energy: -169.872960 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -51.324 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -577.620394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.620394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.879627 (E_RNA) where: Base-Base interactions energy: -415.666 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.042 local terms energy: -162.171794 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.394 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -559.127953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.476910 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -155.468 Base-Backbone interact. energy: 1.796 local terms energy: -153.043280 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -42.145 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: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -501.696719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.696719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950450 (E_RNA) where: Base-Base interactions energy: -364.906 where: short stacking energy: -134.067 Base-Backbone interact. energy: -0.427 local terms energy: -138.618068 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -495.765731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.765731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.248562 (E_RNA) where: Base-Base interactions energy: -361.320 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.170 local terms energy: -136.758415 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -501.095024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.095024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.855586 (E_RNA) where: Base-Base interactions energy: -367.886 where: short stacking energy: -137.059 Base-Backbone interact. energy: -0.310 local terms energy: -133.658811 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -38.312 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -456.547066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.547066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.454648 (E_RNA) where: Base-Base interactions energy: -339.644 where: short stacking energy: -125.553 Base-Backbone interact. energy: -0.300 local terms energy: -120.510930 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 3.908 (S_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: 67 Temperature: 1.250000 Total energy: -404.075457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.075457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.995870 (E_RNA) where: Base-Base interactions energy: -303.336 where: short stacking energy: -100.956 Base-Backbone interact. energy: -1.544 local terms energy: -106.115390 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -384.613853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.613853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.751600 (E_RNA) where: Base-Base interactions energy: -274.077 where: short stacking energy: -98.183 Base-Backbone interact. energy: 1.907 local terms energy: -120.581216 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 8.138 (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: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -376.989747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.989747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.736424 (E_RNA) where: Base-Base interactions energy: -273.619 where: short stacking energy: -101.515 Base-Backbone interact. energy: 6.092 local terms energy: -114.209647 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -580.443386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.862834 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.002 local terms energy: -165.396489 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -51.222 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -576.003179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.003179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.284287 (E_RNA) where: Base-Base interactions energy: -411.919 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.001 local terms energy: -164.364734 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -53.011 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: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -546.123875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.123875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.337846 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -148.233 Base-Backbone interact. energy: 1.090 local terms energy: -154.621558 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -44.399 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: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -499.783157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.783157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.203816 (E_RNA) where: Base-Base interactions energy: -365.457 where: short stacking energy: -130.869 Base-Backbone interact. energy: 0.027 local terms energy: -135.773829 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -514.862138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.862138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.673388 (E_RNA) where: Base-Base interactions energy: -375.639 where: short stacking energy: -135.751 Base-Backbone interact. energy: -1.532 local terms energy: -138.502308 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -498.686217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.686217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.281519 (E_RNA) where: Base-Base interactions energy: -366.121 where: short stacking energy: -135.671 Base-Backbone interact. energy: 0.947 local terms energy: -134.107280 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -36.566 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: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -469.934192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.934192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.492794 (E_RNA) where: Base-Base interactions energy: -359.528 where: short stacking energy: -127.662 Base-Backbone interact. energy: 1.197 local terms energy: -115.162638 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -394.369891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.369891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.389946 (E_RNA) where: Base-Base interactions energy: -287.062 where: short stacking energy: -101.719 Base-Backbone interact. energy: 5.005 local terms energy: -117.332609 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -343.222370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.222370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.761310 (E_RNA) where: Base-Base interactions energy: -250.284 where: short stacking energy: -88.412 Base-Backbone interact. energy: -0.651 local terms energy: -99.825612 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -380.161240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.161240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.964167 (E_RNA) where: Base-Base interactions energy: -266.961 where: short stacking energy: -87.974 Base-Backbone interact. energy: -0.068 local terms energy: -119.935647 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -584.127167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.127167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501338 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.074 local terms energy: -164.898722 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.683 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: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -584.524318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.524318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981927 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.001 local terms energy: -167.718106 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -49.760 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: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -548.131465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.131465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.505918 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -145.804 Base-Backbone interact. energy: 0.000 local terms energy: -149.058453 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -44.336 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -528.908722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.908722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.366978 (E_RNA) where: Base-Base interactions energy: -381.362 where: short stacking energy: -132.736 Base-Backbone interact. energy: 0.196 local terms energy: -148.200256 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -38.393 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: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -498.738664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.738664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.304608 (E_RNA) where: Base-Base interactions energy: -362.997 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.061 local terms energy: -136.245990 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -35.909 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: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -504.236159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.236159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.255809 (E_RNA) where: Base-Base interactions energy: -366.579 where: short stacking energy: -132.242 Base-Backbone interact. energy: 2.654 local terms energy: -141.331237 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 1.020 (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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -443.983378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.983378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.114381 (E_RNA) where: Base-Base interactions energy: -325.805 where: short stacking energy: -120.025 Base-Backbone interact. energy: -1.609 local terms energy: -122.699841 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -408.194449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.194449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.694058 (E_RNA) where: Base-Base interactions energy: -309.107 where: short stacking energy: -97.575 Base-Backbone interact. energy: 2.232 local terms energy: -108.818587 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 7.500 (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: 69 Temperature: 1.300000 Total energy: -336.416878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.416878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.789936 (E_RNA) where: Base-Base interactions energy: -248.986 where: short stacking energy: -90.251 Base-Backbone interact. energy: -0.784 local terms energy: -101.019021 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 14.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -380.148881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.148881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.031204 (E_RNA) where: Base-Base interactions energy: -269.919 where: short stacking energy: -100.575 Base-Backbone interact. energy: 3.138 local terms energy: -121.250269 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -583.833402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.833402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.008345 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.001 local terms energy: -161.514975 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -50.616 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -572.527798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.527798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.724604 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.211 local terms energy: -161.329927 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.795 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: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -543.310696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.310696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.575133 (E_RNA) where: Base-Base interactions energy: -390.876 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.216 local terms energy: -152.484094 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -44.808 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: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -515.621657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.621657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.169084 (E_RNA) where: Base-Base interactions energy: -380.909 where: short stacking energy: -131.778 Base-Backbone interact. energy: -0.609 local terms energy: -134.651113 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -37.093 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -521.463367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.463367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.223015 (E_RNA) where: Base-Base interactions energy: -381.256 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.386 local terms energy: -140.581071 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -486.031858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.031858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.433354 (E_RNA) where: Base-Base interactions energy: -346.243 where: short stacking energy: -130.565 Base-Backbone interact. energy: -0.173 local terms energy: -141.017227 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -444.410733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.410733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.422002 (E_RNA) where: Base-Base interactions energy: -327.611 where: short stacking energy: -114.777 Base-Backbone interact. energy: 1.050 local terms energy: -123.860559 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -449.659940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.659940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.664573 (E_RNA) where: Base-Base interactions energy: -330.219 where: short stacking energy: -124.162 Base-Backbone interact. energy: -1.318 local terms energy: -124.754404 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -368.348386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.348386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.556459 (E_RNA) where: Base-Base interactions energy: -263.844 where: short stacking energy: -96.919 Base-Backbone interact. energy: 0.705 local terms energy: -117.417995 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 12.208 (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: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -327.468445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.468445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.612991 (E_RNA) where: Base-Base interactions energy: -239.287 where: short stacking energy: -91.565 Base-Backbone interact. energy: -1.248 local terms energy: -105.077388 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 18.145 (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: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -586.805335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.805335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031599 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.003 local terms energy: -161.410124 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -49.481 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -572.803312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.803312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.279986 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.004 local terms energy: -160.179288 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -48.659 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -548.975761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.975761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.571617 (E_RNA) where: Base-Base interactions energy: -399.245 where: short stacking energy: -146.108 Base-Backbone interact. energy: -0.174 local terms energy: -150.152456 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -530.308521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.308521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.719800 (E_RNA) where: Base-Base interactions energy: -390.533 where: short stacking energy: -143.191 Base-Backbone interact. energy: -0.399 local terms energy: -139.787248 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.850 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -515.247414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.247414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.446716 (E_RNA) where: Base-Base interactions energy: -376.286 where: short stacking energy: -136.879 Base-Backbone interact. energy: -0.679 local terms energy: -139.481487 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -492.123847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.123847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.875049 (E_RNA) where: Base-Base interactions energy: -361.012 where: short stacking energy: -130.239 Base-Backbone interact. energy: -0.063 local terms energy: -131.800232 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -36.192 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: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -427.405899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.405899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.814949 (E_RNA) where: Base-Base interactions energy: -309.616 where: short stacking energy: -111.893 Base-Backbone interact. energy: -0.828 local terms energy: -122.370976 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 5.409 (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: 71 Temperature: 1.250000 Total energy: -454.189977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.189977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.792499 (E_RNA) where: Base-Base interactions energy: -342.701 where: short stacking energy: -128.310 Base-Backbone interact. energy: -0.548 local terms energy: -118.733104 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -384.558137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.558137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.225560 (E_RNA) where: Base-Base interactions energy: -260.185 where: short stacking energy: -102.811 Base-Backbone interact. energy: -0.067 local terms energy: -132.973522 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -305.353620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.353620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.013622 (E_RNA) where: Base-Base interactions energy: -223.017 where: short stacking energy: -74.460 Base-Backbone interact. energy: -0.208 local terms energy: -90.788785 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -584.078012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.078012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229196 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.001 local terms energy: -168.449050 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -49.477 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -581.915605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.915605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956192 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.001 local terms energy: -162.803329 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.700 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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -548.851313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.851313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.152710 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.081 local terms energy: -150.114659 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -40.330 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -507.736374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.736374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.408357 (E_RNA) where: Base-Base interactions energy: -370.855 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.551 local terms energy: -137.001691 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -37.351 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -522.925093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.925093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.614481 (E_RNA) where: Base-Base interactions energy: -386.025 where: short stacking energy: -135.540 Base-Backbone interact. energy: 2.359 local terms energy: -140.949039 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -482.193353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.193353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.463280 (E_RNA) where: Base-Base interactions energy: -360.931 where: short stacking energy: -134.729 Base-Backbone interact. energy: -0.225 local terms energy: -123.307840 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -451.576099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.576099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.283849 (E_RNA) where: Base-Base interactions energy: -329.808 where: short stacking energy: -124.583 Base-Backbone interact. energy: -0.497 local terms energy: -128.978464 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -411.431396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.431396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.774093 (E_RNA) where: Base-Base interactions energy: -309.202 where: short stacking energy: -106.646 Base-Backbone interact. energy: 2.122 local terms energy: -108.693919 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -380.391488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.391488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.893268 (E_RNA) where: Base-Base interactions energy: -272.828 where: short stacking energy: -103.574 Base-Backbone interact. energy: -0.744 local terms energy: -117.482539 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -314.750897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.750897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.973890 (E_RNA) where: Base-Base interactions energy: -221.748 where: short stacking energy: -87.344 Base-Backbone interact. energy: 0.330 local terms energy: -100.555577 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -18.191 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -584.326268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.326268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561940 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.048 local terms energy: -168.462601 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.182 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -587.377696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541633 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.000 local terms energy: -166.758959 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.874 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: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -549.394743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.394743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.652164 (E_RNA) where: Base-Base interactions energy: -399.898 where: short stacking energy: -149.830 Base-Backbone interact. energy: -0.109 local terms energy: -149.645531 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -42.523 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -532.594758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.769971 (E_RNA) where: Base-Base interactions energy: -381.033 where: short stacking energy: -134.238 Base-Backbone interact. energy: -1.503 local terms energy: -150.234779 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -39.753 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -513.587304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.587304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.324692 (E_RNA) where: Base-Base interactions energy: -373.731 where: short stacking energy: -146.219 Base-Backbone interact. energy: -0.155 local terms energy: -140.438715 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -489.845312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.845312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.106586 (E_RNA) where: Base-Base interactions energy: -359.094 where: short stacking energy: -119.295 Base-Backbone interact. energy: 0.889 local terms energy: -131.902264 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -33.214 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: 73 Temperature: 1.200000 Total energy: -464.532787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.532787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.946225 (E_RNA) where: Base-Base interactions energy: -331.201 where: short stacking energy: -127.786 Base-Backbone interact. energy: -0.240 local terms energy: -143.504653 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 10.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -386.899126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.899126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.003626 (E_RNA) where: Base-Base interactions energy: -281.264 where: short stacking energy: -107.444 Base-Backbone interact. energy: 0.081 local terms energy: -115.187188 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 8.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -401.808370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.808370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.121790 (E_RNA) where: Base-Base interactions energy: -301.488 where: short stacking energy: -104.188 Base-Backbone interact. energy: 1.077 local terms energy: -104.710848 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -344.275005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.275005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.578572 (E_RNA) where: Base-Base interactions energy: -255.916 where: short stacking energy: -100.242 Base-Backbone interact. energy: -0.805 local terms energy: -101.983339 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 14.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -599.107052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.107052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.716866 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.000 local terms energy: -174.956397 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -577.038615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.769153 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.005 local terms energy: -161.270983 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -523.964988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.964988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.947499 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.721 local terms energy: -141.914038 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -551.497482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.497482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.882322 (E_RNA) where: Base-Base interactions energy: -392.660 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.167 local terms energy: -159.055003 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -44.483 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: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -498.862219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.862219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.524412 (E_RNA) where: Base-Base interactions energy: -367.512 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.203 local terms energy: -131.810157 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -36.434 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -500.581424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.581424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.128602 (E_RNA) where: Base-Base interactions energy: -367.378 where: short stacking energy: -126.324 Base-Backbone interact. energy: -0.384 local terms energy: -133.366405 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -38.357 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -457.779944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.779944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.373511 (E_RNA) where: Base-Base interactions energy: -329.402 where: short stacking energy: -123.816 Base-Backbone interact. energy: -0.099 local terms energy: -139.872458 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 11.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -388.390394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.390394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.955728 (E_RNA) where: Base-Base interactions energy: -283.455 where: short stacking energy: -101.440 Base-Backbone interact. energy: 2.513 local terms energy: -117.013157 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -403.670597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.670597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.639836 (E_RNA) where: Base-Base interactions energy: -289.329 where: short stacking energy: -106.352 Base-Backbone interact. energy: -0.874 local terms energy: -121.436923 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -379.735387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.735387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.327921 (E_RNA) where: Base-Base interactions energy: -282.575 where: short stacking energy: -102.138 Base-Backbone interact. energy: 6.981 local terms energy: -108.733867 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -582.186062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.186062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554219 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.615 local terms energy: -162.341400 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.253 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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -548.685035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.685035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.826519 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.388 local terms energy: -148.424127 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -42.434 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -574.050307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.050307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.272693 (E_RNA) where: Base-Base interactions energy: -419.662 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.001 local terms energy: -154.609065 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.913 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: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -547.982518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.539334 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -150.024 Base-Backbone interact. energy: 0.066 local terms energy: -146.675613 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -516.528438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.528438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.805498 (E_RNA) where: Base-Base interactions energy: -384.280 where: short stacking energy: -140.226 Base-Backbone interact. energy: -0.376 local terms energy: -132.149281 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -39.795 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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -482.101247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.101247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.650483 (E_RNA) where: Base-Base interactions energy: -358.034 where: short stacking energy: -131.666 Base-Backbone interact. energy: 0.107 local terms energy: -125.723774 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -453.426409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.426409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.530384 (E_RNA) where: Base-Base interactions energy: -327.789 where: short stacking energy: -125.822 Base-Backbone interact. energy: -0.281 local terms energy: -131.927519 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -407.580883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.580883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.800666 (E_RNA) where: Base-Base interactions energy: -295.974 where: short stacking energy: -107.545 Base-Backbone interact. energy: -0.876 local terms energy: -113.950691 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 3.220 (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: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -374.082252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.082252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.053355 (E_RNA) where: Base-Base interactions energy: -277.793 where: short stacking energy: -91.591 Base-Backbone interact. energy: -1.178 local terms energy: -102.082084 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -396.949850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.949850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.599945 (E_RNA) where: Base-Base interactions energy: -293.711 where: short stacking energy: -104.854 Base-Backbone interact. energy: 0.511 local terms energy: -107.399829 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -584.553262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.553262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646292 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.001 local terms energy: -159.553171 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -51.629 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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -546.543664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.543664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.872554 (E_RNA) where: Base-Base interactions energy: -399.357 where: short stacking energy: -150.460 Base-Backbone interact. energy: -2.300 local terms energy: -145.215477 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -38.993 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: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -579.030695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.284100 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.002 local terms energy: -158.521394 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.296 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -551.322589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.322589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.761052 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.257 local terms energy: -153.334690 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -44.300 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: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -504.598668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.598668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.091866 (E_RNA) where: Base-Base interactions energy: -373.115 where: short stacking energy: -137.853 Base-Backbone interact. energy: 2.250 local terms energy: -136.225973 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -472.339790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.339790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.130849 (E_RNA) where: Base-Base interactions energy: -339.295 where: short stacking energy: -131.535 Base-Backbone interact. energy: -0.454 local terms energy: -135.381508 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -461.136060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.136060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.546652 (E_RNA) where: Base-Base interactions energy: -349.328 where: short stacking energy: -137.842 Base-Backbone interact. energy: 1.009 local terms energy: -120.601331 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -398.437134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.437134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.931125 (E_RNA) where: Base-Base interactions energy: -294.828 where: short stacking energy: -103.755 Base-Backbone interact. energy: -0.257 local terms energy: -106.845988 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -389.085750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.085750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.498690 (E_RNA) where: Base-Base interactions energy: -286.497 where: short stacking energy: -91.246 Base-Backbone interact. energy: -0.514 local terms energy: -107.488256 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -332.761776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.761776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.301553 (E_RNA) where: Base-Base interactions energy: -249.574 where: short stacking energy: -90.761 Base-Backbone interact. energy: 2.045 local terms energy: -97.772763 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -580.716501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.891576 (E_RNA) where: Base-Base interactions energy: -419.684 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.001 local terms energy: -161.206134 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -51.279 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -578.487787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.487787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.993038 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.002 local terms energy: -166.385609 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -50.026 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: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -529.653645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.653645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.547665 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -140.574 Base-Backbone interact. energy: 1.408 local terms energy: -149.886331 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -549.171979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.171979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.488058 (E_RNA) where: Base-Base interactions energy: -402.401 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.211 local terms energy: -148.080558 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -503.900384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.900384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.186421 (E_RNA) where: Base-Base interactions energy: -381.191 where: short stacking energy: -135.065 Base-Backbone interact. energy: 10.549 local terms energy: -133.544632 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -38.628 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -489.632632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.632632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.194581 (E_RNA) where: Base-Base interactions energy: -355.300 where: short stacking energy: -136.296 Base-Backbone interact. energy: -0.360 local terms energy: -139.534538 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -459.647495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.647495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.541773 (E_RNA) where: Base-Base interactions energy: -335.962 where: short stacking energy: -124.145 Base-Backbone interact. energy: 1.803 local terms energy: -128.382831 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -388.418818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.418818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.107645 (E_RNA) where: Base-Base interactions energy: -290.261 where: short stacking energy: -94.781 Base-Backbone interact. energy: -1.465 local terms energy: -102.381945 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -404.249383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.249383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.394760 (E_RNA) where: Base-Base interactions energy: -295.144 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.587 local terms energy: -111.664701 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -319.264420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.264420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.134269 (E_RNA) where: Base-Base interactions energy: -231.823 where: short stacking energy: -85.898 Base-Backbone interact. energy: -1.277 local terms energy: -100.034030 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 13.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -586.091845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.091845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.152371 (E_RNA) where: Base-Base interactions energy: -423.716 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.000 local terms energy: -162.436075 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -50.108 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -582.757606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.757606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.979761 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.002 local terms energy: -169.522116 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -51.502 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: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -560.460055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.460055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.636079 (E_RNA) where: Base-Base interactions energy: -406.414 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.218 local terms energy: -154.003884 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -44.485 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: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -529.783939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.783939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.234505 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.696 local terms energy: -143.463315 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -39.059 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: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -495.339303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.339303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.578744 (E_RNA) where: Base-Base interactions energy: -358.823 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.394 local terms energy: -140.361961 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 4.239 (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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -503.544300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.544300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917831 (E_RNA) where: Base-Base interactions energy: -377.030 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.395 local terms energy: -132.492482 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 6.374 (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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -469.403058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.403058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.448544 (E_RNA) where: Base-Base interactions energy: -346.323 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.289 local terms energy: -126.836193 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -398.030118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.030118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.789124 (E_RNA) where: Base-Base interactions energy: -290.893 where: short stacking energy: -106.596 Base-Backbone interact. energy: -0.619 local terms energy: -114.157371 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.880 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -391.494477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.494477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.341753 (E_RNA) where: Base-Base interactions energy: -284.509 where: short stacking energy: -95.569 Base-Backbone interact. energy: 0.317 local terms energy: -110.149241 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -323.726071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.726071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.263474 (E_RNA) where: Base-Base interactions energy: -220.073 where: short stacking energy: -89.777 Base-Backbone interact. energy: 0.808 local terms energy: -112.998454 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -581.287657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.287657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.480571 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.003 local terms energy: -171.840898 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.882 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: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -563.000559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.112872 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -149.000 Base-Backbone interact. energy: -0.210 local terms energy: -158.900648 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -576.516185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.516185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.977175 (E_RNA) where: Base-Base interactions energy: -415.438 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.616 local terms energy: -160.923400 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.954 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: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -505.035393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.035393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.613302 (E_RNA) where: Base-Base interactions energy: -362.814 where: short stacking energy: -126.966 Base-Backbone interact. energy: 0.984 local terms energy: -143.782806 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -37.035 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -518.023370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.023370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264123 (E_RNA) where: Base-Base interactions energy: -388.219 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.411 local terms energy: -131.633877 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -505.491747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.491747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.887809 (E_RNA) where: Base-Base interactions energy: -374.803 where: short stacking energy: -136.017 Base-Backbone interact. energy: -1.325 local terms energy: -130.759321 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -461.487352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.487352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.801873 (E_RNA) where: Base-Base interactions energy: -340.294 where: short stacking energy: -125.389 Base-Backbone interact. energy: -0.086 local terms energy: -124.421095 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 3.315 (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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -397.384768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.384768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.443975 (E_RNA) where: Base-Base interactions energy: -285.330 where: short stacking energy: -102.670 Base-Backbone interact. energy: -0.378 local terms energy: -118.924858 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -415.189971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.189971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.233329 (E_RNA) where: Base-Base interactions energy: -300.011 where: short stacking energy: -100.185 Base-Backbone interact. energy: 1.507 local terms energy: -121.729555 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 5.043 (S_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: 79 Temperature: 1.350000 Total energy: -336.109786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.109786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.117460 (E_RNA) where: Base-Base interactions energy: -245.495 where: short stacking energy: -91.799 Base-Backbone interact. energy: -0.139 local terms energy: -97.483339 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -582.344690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.545622 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.002 local terms energy: -164.833207 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.531 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -555.567207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.567207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860933 (E_RNA) where: Base-Base interactions energy: -404.588 where: short stacking energy: -151.324 Base-Backbone interact. energy: 0.307 local terms energy: -151.799486 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -573.769620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.769620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213976 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.003 local terms energy: -162.231947 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -50.621 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -512.163216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.163216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803739 (E_RNA) where: Base-Base interactions energy: -378.106 where: short stacking energy: -140.044 Base-Backbone interact. energy: -0.814 local terms energy: -133.884298 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -39.580 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -514.615165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.615165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.822655 (E_RNA) where: Base-Base interactions energy: -371.914 where: short stacking energy: -135.614 Base-Backbone interact. energy: -2.614 local terms energy: -143.294801 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -507.550137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.550137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.589285 (E_RNA) where: Base-Base interactions energy: -370.037 where: short stacking energy: -137.293 Base-Backbone interact. energy: -1.056 local terms energy: -137.496216 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -473.986187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.986187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.755129 (E_RNA) where: Base-Base interactions energy: -341.238 where: short stacking energy: -133.523 Base-Backbone interact. energy: -0.624 local terms energy: -134.892798 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -392.231973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.231973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.520270 (E_RNA) where: Base-Base interactions energy: -281.416 where: short stacking energy: -111.491 Base-Backbone interact. energy: 0.574 local terms energy: -119.765974 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -349.504917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.504917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.838083 (E_RNA) where: Base-Base interactions energy: -258.433 where: short stacking energy: -96.202 Base-Backbone interact. energy: 2.151 local terms energy: -105.556163 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 12.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -367.435466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.435466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.412498 (E_RNA) where: Base-Base interactions energy: -264.225 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.594 local terms energy: -109.593347 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -581.522279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.615593 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.001 local terms energy: -159.536261 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.632 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -566.856612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.856612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.995527 (E_RNA) where: Base-Base interactions energy: -404.299 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.279 local terms energy: -162.417377 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -50.593 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: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -545.412138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.412138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.544933 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.225 local terms energy: -137.464089 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -516.152390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.152390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.041610 (E_RNA) where: Base-Base interactions energy: -373.415 where: short stacking energy: -138.694 Base-Backbone interact. energy: -0.250 local terms energy: -144.376590 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -500.629124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.629124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.223505 (E_RNA) where: Base-Base interactions energy: -358.054 where: short stacking energy: -133.572 Base-Backbone interact. energy: 1.382 local terms energy: -145.551847 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 1.594 (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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -522.327122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.327122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.120079 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -146.751 Base-Backbone interact. energy: 1.544 local terms energy: -138.711235 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -468.413735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.413735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.288700 (E_RNA) where: Base-Base interactions energy: -342.353 where: short stacking energy: -119.261 Base-Backbone interact. energy: -0.072 local terms energy: -127.863264 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -397.706152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.706152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.686957 (E_RNA) where: Base-Base interactions energy: -282.001 where: short stacking energy: -99.124 Base-Backbone interact. energy: 0.047 local terms energy: -121.733125 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -351.889913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.889913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.524295 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -104.425 Base-Backbone interact. energy: -0.138 local terms energy: -107.864258 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 17.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -327.465476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.465476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.649276 (E_RNA) where: Base-Base interactions energy: -246.204 where: short stacking energy: -87.129 Base-Backbone interact. energy: -0.951 local terms energy: -91.494282 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 11.184 (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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -590.628438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.628438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.709545 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.001 local terms energy: -165.017005 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -48.545 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -581.465929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.465929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.708322 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.001 local terms energy: -164.806955 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -51.145 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: 82 Temperature: 1.000000 Total energy: -550.813796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.813796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.413480 (E_RNA) where: Base-Base interactions energy: -394.696 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.415 local terms energy: -156.353133 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -530.888052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.888052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.917053 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -140.339 Base-Backbone interact. energy: -0.380 local terms energy: -148.295938 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -499.783050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.783050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.609127 (E_RNA) where: Base-Base interactions energy: -370.525 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.660 local terms energy: -130.423953 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -507.801298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.801298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.139580 (E_RNA) where: Base-Base interactions energy: -367.660 where: short stacking energy: -134.268 Base-Backbone interact. energy: -0.897 local terms energy: -140.582892 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -410.335650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.335650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.289861 (E_RNA) where: Base-Base interactions energy: -286.145 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.885 local terms energy: -138.259061 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 14.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -473.097666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.097666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.819301 (E_RNA) where: Base-Base interactions energy: -350.294 where: short stacking energy: -129.471 Base-Backbone interact. energy: 1.210 local terms energy: -125.734994 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -339.058400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.058400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.108519 (E_RNA) where: Base-Base interactions energy: -242.855 where: short stacking energy: -80.011 Base-Backbone interact. energy: 0.465 local terms energy: -101.718160 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 5.050 (S_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: -343.653961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.653961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.552795 (E_RNA) where: Base-Base interactions energy: -251.863 where: short stacking energy: -96.497 Base-Backbone interact. energy: -0.325 local terms energy: -99.364751 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -591.131981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.131981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215141 (E_RNA) where: Base-Base interactions energy: -421.076 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.000 local terms energy: -170.139386 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.878 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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -557.209451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615656 (E_RNA) where: Base-Base interactions energy: -409.290 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.404 local terms energy: -148.373816 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -575.054280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.054280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327775 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.022 local terms energy: -158.492442 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -50.242 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: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -521.654985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.654985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.702321 (E_RNA) where: Base-Base interactions energy: -374.364 where: short stacking energy: -137.825 Base-Backbone interact. energy: -2.009 local terms energy: -146.329263 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 1.047 (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: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -520.744737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.744737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.023805 (E_RNA) where: Base-Base interactions energy: -374.481 where: short stacking energy: -136.371 Base-Backbone interact. energy: 3.459 local terms energy: -150.002262 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -40.156 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -516.948270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.948270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.347323 (E_RNA) where: Base-Base interactions energy: -381.829 where: short stacking energy: -137.840 Base-Backbone interact. energy: -0.957 local terms energy: -134.561324 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -40.695 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -385.567261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.567261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.531498 (E_RNA) where: Base-Base interactions energy: -273.949 where: short stacking energy: -104.584 Base-Backbone interact. energy: -1.220 local terms energy: -120.362167 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 9.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -471.832480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.832480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.814443 (E_RNA) where: Base-Base interactions energy: -338.937 where: short stacking energy: -121.195 Base-Backbone interact. energy: 0.529 local terms energy: -134.406327 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -372.057470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.057470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.545352 (E_RNA) where: Base-Base interactions energy: -252.289 where: short stacking energy: -89.619 Base-Backbone interact. energy: -0.496 local terms energy: -125.760211 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 6.488 (S_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: -322.465208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.465208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.902093 (E_RNA) where: Base-Base interactions energy: -228.343 where: short stacking energy: -86.812 Base-Backbone interact. energy: 0.174 local terms energy: -103.423193 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -564.538383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.538383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013852 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -151.071 Base-Backbone interact. energy: 0.187 local terms energy: -158.263035 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -581.042403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.042403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.204144 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.003 local terms energy: -165.087414 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -49.577 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: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -569.841666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.841666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323734 (E_RNA) where: Base-Base interactions energy: -412.939 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.013 local terms energy: -157.371751 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -51.846 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: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -524.707478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.707478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.106579 (E_RNA) where: Base-Base interactions energy: -379.700 where: short stacking energy: -141.627 Base-Backbone interact. energy: 0.816 local terms energy: -146.222239 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -41.342 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: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -518.194553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.194553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.062553 (E_RNA) where: Base-Base interactions energy: -375.805 where: short stacking energy: -135.744 Base-Backbone interact. energy: -1.649 local terms energy: -141.608137 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -38.597 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -505.477808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.477808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.133143 (E_RNA) where: Base-Base interactions energy: -370.516 where: short stacking energy: -138.052 Base-Backbone interact. energy: -0.873 local terms energy: -134.744130 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -471.754404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.754404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.944562 (E_RNA) where: Base-Base interactions energy: -358.796 where: short stacking energy: -130.242 Base-Backbone interact. energy: 2.181 local terms energy: -116.329771 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 1.190 (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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -384.977332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.977332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.562549 (E_RNA) where: Base-Base interactions energy: -281.956 where: short stacking energy: -100.578 Base-Backbone interact. energy: -1.079 local terms energy: -109.527740 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -392.235288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.235288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.343061 (E_RNA) where: Base-Base interactions energy: -282.644 where: short stacking energy: -94.805 Base-Backbone interact. energy: 4.674 local terms energy: -121.372778 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -322.485840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.485840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.317239 (E_RNA) where: Base-Base interactions energy: -229.682 where: short stacking energy: -79.234 Base-Backbone interact. energy: 0.134 local terms energy: -102.769329 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -562.120971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.120971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.465984 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.799 local terms energy: -151.514510 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -586.556272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.763543 (E_RNA) where: Base-Base interactions energy: -411.747 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.004 local terms energy: -175.012030 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.599 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -573.672031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.672031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737689 (E_RNA) where: Base-Base interactions energy: -406.589 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.002 local terms energy: -167.146699 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.540 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -524.960848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.960848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.189920 (E_RNA) where: Base-Base interactions energy: -378.763 where: short stacking energy: -138.819 Base-Backbone interact. energy: 0.737 local terms energy: -148.163337 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -514.069197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.069197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.787782 (E_RNA) where: Base-Base interactions energy: -375.131 where: short stacking energy: -133.817 Base-Backbone interact. energy: -1.134 local terms energy: -139.522826 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -492.301864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.301864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.890004 (E_RNA) where: Base-Base interactions energy: -357.202 where: short stacking energy: -133.481 Base-Backbone interact. energy: 7.584 local terms energy: -144.271850 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -484.613211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.613211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.912563 (E_RNA) where: Base-Base interactions energy: -349.474 where: short stacking energy: -131.855 Base-Backbone interact. energy: -0.077 local terms energy: -136.360855 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -380.820364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.820364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.805193 (E_RNA) where: Base-Base interactions energy: -279.190 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.897 local terms energy: -107.717728 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -373.097103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.097103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.538094 (E_RNA) where: Base-Base interactions energy: -272.913 where: short stacking energy: -91.788 Base-Backbone interact. energy: -0.363 local terms energy: -104.262545 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -335.542787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.542787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.136696 (E_RNA) where: Base-Base interactions energy: -253.062 where: short stacking energy: -102.885 Base-Backbone interact. energy: -0.739 local terms energy: -97.336329 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 15.594 (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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -583.550906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.550906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.749344 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.280 local terms energy: -160.814992 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.735 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: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -564.108144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.108144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.673246 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -153.204 Base-Backbone interact. energy: 0.315 local terms energy: -159.571239 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -574.245289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.309904 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.001 local terms energy: -154.714701 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.512 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -519.840555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.840555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.036323 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -134.454 Base-Backbone interact. energy: -1.339 local terms energy: -141.992765 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -40.381 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -507.079801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.079801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.882346 (E_RNA) where: Base-Base interactions energy: -361.633 where: short stacking energy: -134.846 Base-Backbone interact. energy: -0.619 local terms energy: -147.629589 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -516.829985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.829985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.152114 (E_RNA) where: Base-Base interactions energy: -382.721 where: short stacking energy: -138.099 Base-Backbone interact. energy: 0.998 local terms energy: -135.429360 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -39.520 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: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -478.004874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.004874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.156865 (E_RNA) where: Base-Base interactions energy: -356.731 where: short stacking energy: -135.072 Base-Backbone interact. energy: -0.356 local terms energy: -126.069712 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 5.152 (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: 86 Temperature: 1.250000 Total energy: -368.889314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.889314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.941426 (E_RNA) where: Base-Base interactions energy: -272.324 where: short stacking energy: -109.029 Base-Backbone interact. energy: 1.222 local terms energy: -112.839210 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 15.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -336.110214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.110214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.070771 (E_RNA) where: Base-Base interactions energy: -236.652 where: short stacking energy: -94.044 Base-Backbone interact. energy: -0.119 local terms energy: -111.300209 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 11.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -345.710729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.710729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.224538 (E_RNA) where: Base-Base interactions energy: -253.603 where: short stacking energy: -97.990 Base-Backbone interact. energy: -0.561 local terms energy: -99.061031 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -587.111891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421931 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.001 local terms energy: -166.595482 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -51.168 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -579.032340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211884 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.211 local terms energy: -159.374527 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -51.159 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: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -550.602295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.602295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.821267 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -150.368 Base-Backbone interact. energy: 0.801 local terms energy: -148.243485 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -43.412 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: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -519.759844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.759844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.053529 (E_RNA) where: Base-Base interactions energy: -377.830 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.093 local terms energy: -142.129968 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -38.010 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -514.912752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.912752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.651817 (E_RNA) where: Base-Base interactions energy: -377.201 where: short stacking energy: -141.506 Base-Backbone interact. energy: -0.228 local terms energy: -139.223046 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. 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: -473.408780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.408780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.463609 (E_RNA) where: Base-Base interactions energy: -341.894 where: short stacking energy: -121.459 Base-Backbone interact. energy: 0.696 local terms energy: -135.264745 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -500.371722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.371722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.917017 (E_RNA) where: Base-Base interactions energy: -368.727 where: short stacking energy: -134.554 Base-Backbone interact. energy: 0.643 local terms energy: -132.833395 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -38.359 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -362.762054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.762054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.366606 (E_RNA) where: Base-Base interactions energy: -261.291 where: short stacking energy: -102.721 Base-Backbone interact. energy: -0.924 local terms energy: -113.151026 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 12.605 (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: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -355.457440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.457440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.766876 (E_RNA) where: Base-Base interactions energy: -253.974 where: short stacking energy: -91.425 Base-Backbone interact. energy: -0.168 local terms energy: -113.624821 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 12.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -367.798771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.798771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.340576 (E_RNA) where: Base-Base interactions energy: -270.786 where: short stacking energy: -100.192 Base-Backbone interact. energy: -0.070 local terms energy: -103.484096 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -594.085522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.393763 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.001 local terms energy: -174.338448 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -50.881 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -577.363806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.446033 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.001 local terms energy: -157.426647 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.808 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -547.975403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.975403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.472404 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -149.694 Base-Backbone interact. energy: -0.191 local terms energy: -144.228722 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -42.582 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -515.356259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.356259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.952759 (E_RNA) where: Base-Base interactions energy: -376.268 where: short stacking energy: -134.771 Base-Backbone interact. energy: 0.328 local terms energy: -140.012742 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -525.039578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.039578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284680 (E_RNA) where: Base-Base interactions energy: -380.318 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.852 local terms energy: -145.113926 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -486.903078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.903078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.197975 (E_RNA) where: Base-Base interactions energy: -363.453 where: short stacking energy: -129.469 Base-Backbone interact. energy: 1.959 local terms energy: -125.704187 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -31.448 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -503.298925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.298925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.999226 (E_RNA) where: Base-Base interactions energy: -368.467 where: short stacking energy: -135.431 Base-Backbone interact. energy: -0.442 local terms energy: -135.090290 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -41.323 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -376.259359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.259359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.473860 (E_RNA) where: Base-Base interactions energy: -274.152 where: short stacking energy: -97.130 Base-Backbone interact. energy: -1.356 local terms energy: -108.966317 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -350.573332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.573332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.600336 (E_RNA) where: Base-Base interactions energy: -252.777 where: short stacking energy: -101.024 Base-Backbone interact. energy: 3.696 local terms energy: -109.518582 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -355.445755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.445755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.191944 (E_RNA) where: Base-Base interactions energy: -261.722 where: short stacking energy: -93.918 Base-Backbone interact. energy: -0.893 local terms energy: -103.577317 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 10.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -589.173078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.173078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.307563 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.000 local terms energy: -166.532663 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.734 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: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -558.857409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.857409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.045114 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.216 local terms energy: -150.476183 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -575.567937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.567937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.737539 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.002 local terms energy: -156.785056 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.098 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: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -517.892245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.892245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.402941 (E_RNA) where: Base-Base interactions energy: -365.582 where: short stacking energy: -129.546 Base-Backbone interact. energy: -0.429 local terms energy: -153.392580 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -500.184736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.184736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.820028 (E_RNA) where: Base-Base interactions energy: -360.666 where: short stacking energy: -131.222 Base-Backbone interact. energy: -0.414 local terms energy: -139.740485 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -507.984675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.984675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.697103 (E_RNA) where: Base-Base interactions energy: -363.929 where: short stacking energy: -131.114 Base-Backbone interact. energy: 1.390 local terms energy: -146.158303 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -490.358536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.495495 (E_RNA) where: Base-Base interactions energy: -361.737 where: short stacking energy: -133.903 Base-Backbone interact. energy: -0.183 local terms energy: -130.575462 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 2.137 (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: 89 Temperature: 1.250000 Total energy: -366.484518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.484518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.944968 (E_RNA) where: Base-Base interactions energy: -261.237 where: short stacking energy: -88.269 Base-Backbone interact. energy: -0.359 local terms energy: -113.349196 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -368.869187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.869187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.745618 (E_RNA) where: Base-Base interactions energy: -271.903 where: short stacking energy: -93.836 Base-Backbone interact. energy: -1.931 local terms energy: -105.911859 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 10.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -419.994630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.994630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.329684 (E_RNA) where: Base-Base interactions energy: -310.826 where: short stacking energy: -107.974 Base-Backbone interact. energy: 1.428 local terms energy: -112.932226 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -560.076001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396125 (E_RNA) where: Base-Base interactions energy: -403.552 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.149 local terms energy: -157.455115 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -585.179209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.179209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.348471 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.000 local terms energy: -165.409556 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.369 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: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -572.987512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.987512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.084358 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.007 local terms energy: -156.504952 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -48.117 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -525.538298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.538298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.377671 (E_RNA) where: Base-Base interactions energy: -375.802 where: short stacking energy: -141.758 Base-Backbone interact. energy: 1.150 local terms energy: -151.726012 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -40.767 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -524.869593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.869593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.186341 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -138.998 Base-Backbone interact. energy: 1.522 local terms energy: -145.651553 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -41.406 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -504.157251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.157251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.027947 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.745 local terms energy: -141.344801 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -477.402925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.402925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.394231 (E_RNA) where: Base-Base interactions energy: -352.498 where: short stacking energy: -132.374 Base-Backbone interact. energy: 1.116 local terms energy: -130.011891 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -362.226142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.226142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.515504 (E_RNA) where: Base-Base interactions energy: -255.970 where: short stacking energy: -94.148 Base-Backbone interact. energy: 0.916 local terms energy: -114.461463 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -438.064791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.064791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.527876 (E_RNA) where: Base-Base interactions energy: -322.291 where: short stacking energy: -114.906 Base-Backbone interact. energy: -0.204 local terms energy: -117.033346 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -37.318 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -383.005182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.005182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.433525 (E_RNA) where: Base-Base interactions energy: -266.547 where: short stacking energy: -107.021 Base-Backbone interact. energy: -0.114 local terms energy: -125.772666 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 9.428 (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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -560.457845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.457845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.852013 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.223 local terms energy: -157.662926 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -581.561512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.561512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.838806 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.002 local terms energy: -165.102628 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.272 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: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -575.306039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.851004 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.042 local terms energy: -162.670998 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.306 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: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -532.021526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.021526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.542890 (E_RNA) where: Base-Base interactions energy: -390.227 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.587 local terms energy: -141.728921 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -39.122 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: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -509.732733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.732733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.683648 (E_RNA) where: Base-Base interactions energy: -369.914 where: short stacking energy: -130.640 Base-Backbone interact. energy: -0.316 local terms energy: -140.453070 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -485.554962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.554962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.786002 (E_RNA) where: Base-Base interactions energy: -355.162 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.700 local terms energy: -131.924375 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 2.231 (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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -489.746982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.746982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.061743 (E_RNA) where: Base-Base interactions energy: -358.330 where: short stacking energy: -135.594 Base-Backbone interact. energy: 1.511 local terms energy: -134.242509 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -448.394105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.394105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.561279 (E_RNA) where: Base-Base interactions energy: -327.749 where: short stacking energy: -127.142 Base-Backbone interact. energy: 1.067 local terms energy: -129.878952 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -335.770454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.770454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.326335 (E_RNA) where: Base-Base interactions energy: -244.286 where: short stacking energy: -85.366 Base-Backbone interact. energy: -1.245 local terms energy: -105.794919 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 15.556 (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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -372.026855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.026855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.332966 (E_RNA) where: Base-Base interactions energy: -280.469 where: short stacking energy: -109.904 Base-Backbone interact. energy: -0.744 local terms energy: -106.119486 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 15.306 (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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -562.528238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.684521 (E_RNA) where: Base-Base interactions energy: -416.628 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.701 local terms energy: -146.424929 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -580.528009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.528009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.738395 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.001 local terms energy: -163.938964 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -50.849 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: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -566.775802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.775802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.343225 (E_RNA) where: Base-Base interactions energy: -415.750 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.001 local terms energy: -151.592989 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.244 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: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -521.351084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.351084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.475265 (E_RNA) where: Base-Base interactions energy: -381.794 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.082 local terms energy: -142.599261 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -503.989611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.989611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.794010 (E_RNA) where: Base-Base interactions energy: -370.783 where: short stacking energy: -136.913 Base-Backbone interact. energy: 3.995 local terms energy: -140.006039 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -507.426830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.426830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.948591 (E_RNA) where: Base-Base interactions energy: -374.051 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.431 local terms energy: -133.465967 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -41.990 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: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -456.901503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.901503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.275235 (E_RNA) where: Base-Base interactions energy: -333.377 where: short stacking energy: -120.153 Base-Backbone interact. energy: -0.022 local terms energy: -126.875557 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 3.374 (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: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -485.450933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.450933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.893484 (E_RNA) where: Base-Base interactions energy: -340.420 where: short stacking energy: -132.616 Base-Backbone interact. energy: 0.799 local terms energy: -149.272334 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 3.443 (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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -339.006616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.006616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.787387 (E_RNA) where: Base-Base interactions energy: -238.003 where: short stacking energy: -83.022 Base-Backbone interact. energy: 1.702 local terms energy: -113.486004 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -372.970000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.970000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.197236 (E_RNA) where: Base-Base interactions energy: -269.271 where: short stacking energy: -104.656 Base-Backbone interact. energy: 0.499 local terms energy: -111.425442 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 7.227 (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: 93 Temperature: 0.900000 Total energy: -557.565171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.565171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.797326 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.168 local terms energy: -143.670653 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -570.038419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.038419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298911 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.025 local terms energy: -156.347096 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.369 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: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -582.814811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.814811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.119742 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.000 local terms energy: -167.119844 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -52.211 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: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -513.082659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.082659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.928916 (E_RNA) where: Base-Base interactions energy: -375.663 where: short stacking energy: -134.059 Base-Backbone interact. energy: -0.264 local terms energy: -138.001630 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -39.109 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -504.570723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.431945 (E_RNA) where: Base-Base interactions energy: -370.123 where: short stacking energy: -128.701 Base-Backbone interact. energy: 1.648 local terms energy: -138.956081 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -517.157782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.157782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.479083 (E_RNA) where: Base-Base interactions energy: -389.037 where: short stacking energy: -143.811 Base-Backbone interact. energy: 1.894 local terms energy: -130.336032 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -39.195 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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -488.742180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.742180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.910061 (E_RNA) where: Base-Base interactions energy: -370.330 where: short stacking energy: -135.099 Base-Backbone interact. energy: -0.537 local terms energy: -119.042345 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -497.061708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.061708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.699936 (E_RNA) where: Base-Base interactions energy: -361.088 where: short stacking energy: -132.304 Base-Backbone interact. energy: -1.373 local terms energy: -135.239552 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -343.500880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.500880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.256279 (E_RNA) where: Base-Base interactions energy: -251.425 where: short stacking energy: -87.343 Base-Backbone interact. energy: -0.035 local terms energy: -101.796573 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 9.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -362.175592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.175592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.622969 (E_RNA) where: Base-Base interactions energy: -256.868 where: short stacking energy: -89.755 Base-Backbone interact. energy: -0.936 local terms energy: -113.819398 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -580.775910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.775910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.902629 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.002 local terms energy: -162.510218 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.268 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -555.495783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.662356 (E_RNA) where: Base-Base interactions energy: -405.174 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.210 local terms energy: -150.277880 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -43.684 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: 94 Temperature: 1.000000 Total energy: -575.707835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.707835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.826676 (E_RNA) where: Base-Base interactions energy: -406.352 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.011 local terms energy: -169.463684 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -49.561 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: 94 Temperature: 1.050000 Total energy: -508.671330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.671330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.029167 (E_RNA) where: Base-Base interactions energy: -373.710 where: short stacking energy: -138.078 Base-Backbone interact. energy: -0.575 local terms energy: -135.743575 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -520.370355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.370355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.714366 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.997 local terms energy: -132.153025 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -37.921 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -513.710570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.710570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.404341 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -140.702 Base-Backbone interact. energy: -0.851 local terms energy: -122.937444 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -490.085262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.085262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.539657 (E_RNA) where: Base-Base interactions energy: -357.113 where: short stacking energy: -143.620 Base-Backbone interact. energy: -1.767 local terms energy: -133.658973 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -480.977030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.977030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.214500 (E_RNA) where: Base-Base interactions energy: -354.100 where: short stacking energy: -128.626 Base-Backbone interact. energy: -0.176 local terms energy: -127.937544 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -348.375329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.375329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.217039 (E_RNA) where: Base-Base interactions energy: -247.489 where: short stacking energy: -88.716 Base-Backbone interact. energy: -0.198 local terms energy: -109.530622 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -384.061283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.061283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.878990 (E_RNA) where: Base-Base interactions energy: -291.781 where: short stacking energy: -112.661 Base-Backbone interact. energy: 0.645 local terms energy: -101.742739 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -570.550535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.550535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743198 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.002 local terms energy: -154.394454 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -51.016 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: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -559.524678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.524678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.957347 (E_RNA) where: Base-Base interactions energy: -399.753 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.141 local terms energy: -160.063942 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -44.733 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -575.398752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.398752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829469 (E_RNA) where: Base-Base interactions energy: -418.326 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.001 local terms energy: -157.502355 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -51.981 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: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -508.785575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.785575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.906017 (E_RNA) where: Base-Base interactions energy: -360.911 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.239 local terms energy: -149.755944 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -509.632125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.632125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.789331 (E_RNA) where: Base-Base interactions energy: -373.002 where: short stacking energy: -136.473 Base-Backbone interact. energy: 1.250 local terms energy: -142.037079 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -511.078067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.078067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.679027 (E_RNA) where: Base-Base interactions energy: -366.699 where: short stacking energy: -137.350 Base-Backbone interact. energy: -2.263 local terms energy: -143.716524 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -490.382327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.382327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.239735 (E_RNA) where: Base-Base interactions energy: -369.019 where: short stacking energy: -129.136 Base-Backbone interact. energy: -0.922 local terms energy: -123.298701 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -492.932600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.932600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.525807 (E_RNA) where: Base-Base interactions energy: -361.700 where: short stacking energy: -130.049 Base-Backbone interact. energy: -0.073 local terms energy: -131.753332 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -39.910 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: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -343.913210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.913210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.492735 (E_RNA) where: Base-Base interactions energy: -242.088 where: short stacking energy: -90.620 Base-Backbone interact. energy: -0.140 local terms energy: -107.265030 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -446.249896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.249896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.202091 (E_RNA) where: Base-Base interactions energy: -324.483 where: short stacking energy: -117.735 Base-Backbone interact. energy: -0.482 local terms energy: -125.236840 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -576.037751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.037751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.348641 (E_RNA) where: Base-Base interactions energy: -416.291 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.001 local terms energy: -160.056811 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.070 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -557.121494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.121494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.546910 (E_RNA) where: Base-Base interactions energy: -403.844 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.219 local terms energy: -153.483674 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -43.980 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: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -567.386630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.476646 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.002 local terms energy: -155.651118 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.853 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: 96 Temperature: 1.050000 Total energy: -515.011145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.011145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.349366 (E_RNA) where: Base-Base interactions energy: -374.813 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.185 local terms energy: -142.351521 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -503.390924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.390924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.006089 (E_RNA) where: Base-Base interactions energy: -371.593 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.731 local terms energy: -133.682320 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -485.961036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.961036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.156293 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -129.477 Base-Backbone interact. energy: -1.004 local terms energy: -122.047587 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -37.119 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -489.822362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.822362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.609482 (E_RNA) where: Base-Base interactions energy: -343.910 where: short stacking energy: -121.705 Base-Backbone interact. energy: 0.196 local terms energy: -148.895999 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -481.417487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.417487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.854841 (E_RNA) where: Base-Base interactions energy: -354.852 where: short stacking energy: -120.126 Base-Backbone interact. energy: 3.004 local terms energy: -136.006907 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -498.461801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.461801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.418415 (E_RNA) where: Base-Base interactions energy: -367.005 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.492 local terms energy: -131.920818 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -344.908646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.908646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.505612 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -85.573 Base-Backbone interact. energy: 1.384 local terms energy: -102.663471 where: bonds (distance) C4'-P energy: -10.192 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -583.232206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.232206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.646690 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.001 local terms energy: -163.468965 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -51.179 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: 97 Temperature: 0.950000 Total energy: -578.908388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.908388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.182461 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.001 local terms energy: -170.214054 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -51.462 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -547.712302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.712302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.979063 (E_RNA) where: Base-Base interactions energy: -404.135 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.295 local terms energy: -143.549483 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -39.678 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: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -503.021019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.021019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.605660 (E_RNA) where: Base-Base interactions energy: -367.706 where: short stacking energy: -132.460 Base-Backbone interact. energy: 0.258 local terms energy: -138.157553 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -511.603682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.603682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.633971 (E_RNA) where: Base-Base interactions energy: -375.684 where: short stacking energy: -137.661 Base-Backbone interact. energy: 0.890 local terms energy: -138.840393 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -487.597120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.597120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.718814 (E_RNA) where: Base-Base interactions energy: -354.572 where: short stacking energy: -127.258 Base-Backbone interact. energy: 2.301 local terms energy: -137.448120 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -501.908590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.908590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.816692 (E_RNA) where: Base-Base interactions energy: -369.796 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.219 local terms energy: -132.801675 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -471.092948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.092948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.390504 (E_RNA) where: Base-Base interactions energy: -337.660 where: short stacking energy: -129.187 Base-Backbone interact. energy: 0.736 local terms energy: -138.467096 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -486.293350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.293350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.203961 (E_RNA) where: Base-Base interactions energy: -366.668 where: short stacking energy: -131.286 Base-Backbone interact. energy: -0.107 local terms energy: -120.429169 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -38.081 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: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -326.310703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.310703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.943328 (E_RNA) where: Base-Base interactions energy: -235.879 where: short stacking energy: -88.088 Base-Backbone interact. energy: 1.061 local terms energy: -104.126071 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 12.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -584.022837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.022837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.261991 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.001 local terms energy: -164.409206 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.349 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -585.739342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.739342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.944681 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.002 local terms energy: -160.524880 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -52.191 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -551.690474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.690474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.925761 (E_RNA) where: Base-Base interactions energy: -395.618 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.208 local terms energy: -156.099939 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -42.623 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -506.257161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.257161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.296626 (E_RNA) where: Base-Base interactions energy: -364.859 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.761 local terms energy: -143.676838 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 3.039 (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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -500.933333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.933333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.316146 (E_RNA) where: Base-Base interactions energy: -377.979 where: short stacking energy: -135.124 Base-Backbone interact. energy: -1.247 local terms energy: -122.090866 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -37.316 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: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -496.382885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.382885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.487533 (E_RNA) where: Base-Base interactions energy: -359.527 where: short stacking energy: -129.520 Base-Backbone interact. energy: -0.768 local terms energy: -140.192216 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 4.105 (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: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -496.237164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.237164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.632645 (E_RNA) where: Base-Base interactions energy: -355.495 where: short stacking energy: -127.021 Base-Backbone interact. energy: -0.287 local terms energy: -140.850805 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -41.878 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: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -495.402528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.402528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.523375 (E_RNA) where: Base-Base interactions energy: -364.674 where: short stacking energy: -141.009 Base-Backbone interact. energy: -0.377 local terms energy: -133.472625 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -482.385852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.385852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.927711 (E_RNA) where: Base-Base interactions energy: -354.117 where: short stacking energy: -134.600 Base-Backbone interact. energy: 1.222 local terms energy: -130.033256 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -38.014 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -315.535929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.535929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.291980 (E_RNA) where: Base-Base interactions energy: -226.648 where: short stacking energy: -79.397 Base-Backbone interact. energy: 3.410 local terms energy: -103.053690 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -18.397 Dist. restrs. and SS energy: 10.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -588.804836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.804836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.992026 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.001 local terms energy: -167.096908 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -51.042 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: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -560.025455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.378776 (E_RNA) where: Base-Base interactions energy: -415.348 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.190 local terms energy: -144.840618 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -44.237 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: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -567.831609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.831609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.064998 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.001 local terms energy: -155.239199 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.723 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: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -515.046751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.046751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.120888 (E_RNA) where: Base-Base interactions energy: -381.581 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.916 local terms energy: -134.623860 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -506.254726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.254726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.595605 (E_RNA) where: Base-Base interactions energy: -372.848 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.200 local terms energy: -135.547065 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -514.988766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.520502 (E_RNA) where: Base-Base interactions energy: -376.230 where: short stacking energy: -132.032 Base-Backbone interact. energy: -0.560 local terms energy: -138.730615 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -36.916 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -498.804699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.804699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.155230 (E_RNA) where: Base-Base interactions energy: -365.315 where: short stacking energy: -131.343 Base-Backbone interact. energy: -0.640 local terms energy: -133.200481 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -39.167 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: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -487.137208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.137208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.012772 (E_RNA) where: Base-Base interactions energy: -369.276 where: short stacking energy: -141.666 Base-Backbone interact. energy: 0.216 local terms energy: -118.953281 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -472.517824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.517824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.998933 (E_RNA) where: Base-Base interactions energy: -339.991 where: short stacking energy: -126.248 Base-Backbone interact. energy: -0.464 local terms energy: -133.544273 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -337.783277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.783277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.938737 (E_RNA) where: Base-Base interactions energy: -242.865 where: short stacking energy: -79.492 Base-Backbone interact. energy: -0.327 local terms energy: -101.747074 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 7.155 (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: 100 Temperature: 0.900000 Total energy: -578.949806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.949806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.157784 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.001 local terms energy: -160.605654 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -51.347 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: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -563.443768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.443768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.902957 (E_RNA) where: Base-Base interactions energy: -408.380 where: short stacking energy: -152.674 Base-Backbone interact. energy: 0.232 local terms energy: -155.755724 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -41.805 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: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -564.541127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.541127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168820 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.001 local terms energy: -156.002763 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -50.507 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: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -516.639566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.639566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.852304 (E_RNA) where: Base-Base interactions energy: -381.879 where: short stacking energy: -139.429 Base-Backbone interact. energy: 0.897 local terms energy: -135.869421 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -38.284 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: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -504.689243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.689243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.262735 (E_RNA) where: Base-Base interactions energy: -363.105 where: short stacking energy: -129.293 Base-Backbone interact. energy: -0.399 local terms energy: -142.758301 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -482.664449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.664449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.774928 (E_RNA) where: Base-Base interactions energy: -349.363 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.325 local terms energy: -135.087017 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -478.788400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.788400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.401012 (E_RNA) where: Base-Base interactions energy: -344.202 where: short stacking energy: -119.759 Base-Backbone interact. energy: 0.951 local terms energy: -136.150441 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -485.333362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.333362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.490114 (E_RNA) where: Base-Base interactions energy: -360.512 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.343 local terms energy: -125.635344 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -488.339492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.339492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.080970 (E_RNA) where: Base-Base interactions energy: -361.324 where: short stacking energy: -126.182 Base-Backbone interact. energy: 0.758 local terms energy: -130.515067 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -355.954958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.954958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.578286 (E_RNA) where: Base-Base interactions energy: -256.293 where: short stacking energy: -96.953 Base-Backbone interact. energy: 0.472 local terms energy: -111.757899 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 11.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -584.139875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.139875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.742047 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.027 local terms energy: -170.045582 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.745 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: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -569.224402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.653312 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.001 local terms energy: -156.911730 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.144 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -550.463946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.463946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.953681 (E_RNA) where: Base-Base interactions energy: -395.231 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.005 local terms energy: -155.717443 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -43.511 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -516.336395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.336395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188821 (E_RNA) where: Base-Base interactions energy: -376.011 where: short stacking energy: -135.786 Base-Backbone interact. energy: 1.392 local terms energy: -143.569673 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -501.119959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.119959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.687279 (E_RNA) where: Base-Base interactions energy: -365.701 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.176 local terms energy: -135.810423 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -38.596 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: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -489.398396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.398396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.739001 (E_RNA) where: Base-Base interactions energy: -356.473 where: short stacking energy: -129.889 Base-Backbone interact. energy: 0.804 local terms energy: -137.069640 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -486.616251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.616251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.291502 (E_RNA) where: Base-Base interactions energy: -345.407 where: short stacking energy: -130.248 Base-Backbone interact. energy: 0.915 local terms energy: -143.799581 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 1.675 (S_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: 101 Temperature: 1.250000 Total energy: -483.265225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.265225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.909232 (E_RNA) where: Base-Base interactions energy: -357.972 where: short stacking energy: -121.800 Base-Backbone interact. energy: 0.530 local terms energy: -132.467117 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -479.356141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.356141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.667572 (E_RNA) where: Base-Base interactions energy: -358.752 where: short stacking energy: -125.610 Base-Backbone interact. energy: -0.905 local terms energy: -121.009979 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -328.739118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.739118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.364183 (E_RNA) where: Base-Base interactions energy: -220.903 where: short stacking energy: -85.531 Base-Backbone interact. energy: 2.447 local terms energy: -122.907650 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 12.625 (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: 102 Temperature: 0.900000 Total energy: -587.302498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.302498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.942958 (E_RNA) where: Base-Base interactions energy: -423.571 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.000 local terms energy: -164.371315 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -49.564 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -576.304160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.304160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.337178 (E_RNA) where: Base-Base interactions energy: -408.648 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.001 local terms energy: -167.688203 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -52.127 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: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -521.556815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.556815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.703330 (E_RNA) where: Base-Base interactions energy: -381.638 where: short stacking energy: -133.013 Base-Backbone interact. energy: -0.718 local terms energy: -139.347834 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -37.674 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: 102 Temperature: 1.050000 Total energy: -539.244076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.244076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.545230 (E_RNA) where: Base-Base interactions energy: -390.439 where: short stacking energy: -146.172 Base-Backbone interact. energy: 0.932 local terms energy: -150.217407 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -505.297769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.297769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.059626 (E_RNA) where: Base-Base interactions energy: -380.691 where: short stacking energy: -140.980 Base-Backbone interact. energy: 0.888 local terms energy: -126.256591 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -481.541531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.541531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.414801 (E_RNA) where: Base-Base interactions energy: -354.651 where: short stacking energy: -132.345 Base-Backbone interact. energy: 0.452 local terms energy: -129.215454 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -503.187599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.187599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.167397 (E_RNA) where: Base-Base interactions energy: -363.755 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.028 local terms energy: -140.384443 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -466.314391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.314391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.915458 (E_RNA) where: Base-Base interactions energy: -342.053 where: short stacking energy: -128.820 Base-Backbone interact. energy: 0.256 local terms energy: -128.118138 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -478.505589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.505589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.505941 (E_RNA) where: Base-Base interactions energy: -355.284 where: short stacking energy: -127.731 Base-Backbone interact. energy: -0.078 local terms energy: -127.143279 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -314.174917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.174917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.096047 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -82.235 Base-Backbone interact. energy: 5.265 local terms energy: -95.557250 where: bonds (distance) C4'-P energy: -8.916 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 11.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -583.724887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.724887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873907 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.001 local terms energy: -164.429551 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -51.682 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -566.042007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.042007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.130294 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.124 local terms energy: -149.806739 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -48.135 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -517.773651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.773651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.048215 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -140.155 Base-Backbone interact. energy: 0.560 local terms energy: -143.687044 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -548.362004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.362004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.003424 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -147.453 Base-Backbone interact. energy: 0.099 local terms energy: -153.014202 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -42.317 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: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -501.929116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.929116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.670506 (E_RNA) where: Base-Base interactions energy: -366.064 where: short stacking energy: -127.900 Base-Backbone interact. energy: -0.537 local terms energy: -136.069789 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -511.126442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.126442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.624836 (E_RNA) where: Base-Base interactions energy: -381.226 where: short stacking energy: -139.929 Base-Backbone interact. energy: -0.429 local terms energy: -129.969512 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -39.948 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: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -471.401988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.401988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.755054 (E_RNA) where: Base-Base interactions energy: -341.329 where: short stacking energy: -127.277 Base-Backbone interact. energy: -0.856 local terms energy: -130.570255 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -40.108 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -488.471209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.471209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.311718 (E_RNA) where: Base-Base interactions energy: -356.572 where: short stacking energy: -130.020 Base-Backbone interact. energy: 4.179 local terms energy: -139.918518 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -477.698219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.698219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.170069 (E_RNA) where: Base-Base interactions energy: -367.085 where: short stacking energy: -135.195 Base-Backbone interact. energy: 5.340 local terms energy: -117.424399 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 1.472 (S_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: 103 Temperature: 1.350000 Total energy: -333.883534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.883534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.312892 (E_RNA) where: Base-Base interactions energy: -256.298 where: short stacking energy: -88.987 Base-Backbone interact. energy: -1.454 local terms energy: -83.560501 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 7.429 (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: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -588.300904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.300904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542421 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.004 local terms energy: -164.626362 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -50.667 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: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -572.898104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.035915 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.046 local terms energy: -147.111555 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -49.584 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: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -555.924417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.924417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.569782 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -147.328 Base-Backbone interact. energy: 0.480 local terms energy: -159.278916 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -509.942809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.942809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.061756 (E_RNA) where: Base-Base interactions energy: -370.712 where: short stacking energy: -129.251 Base-Backbone interact. energy: -0.459 local terms energy: -142.891422 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -517.726346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.726346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.818996 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -146.974 Base-Backbone interact. energy: 1.134 local terms energy: -128.562053 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 1.093 (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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -508.139848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.139848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.980888 (E_RNA) where: Base-Base interactions energy: -366.625 where: short stacking energy: -135.089 Base-Backbone interact. energy: -0.664 local terms energy: -141.691954 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -488.679183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.679183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.210696 (E_RNA) where: Base-Base interactions energy: -359.727 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.139 local terms energy: -130.344344 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -467.068866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.068866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.890941 (E_RNA) where: Base-Base interactions energy: -339.966 where: short stacking energy: -122.597 Base-Backbone interact. energy: -1.538 local terms energy: -128.387193 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -481.147824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.147824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.335350 (E_RNA) where: Base-Base interactions energy: -357.606 where: short stacking energy: -131.720 Base-Backbone interact. energy: 4.174 local terms energy: -130.128782 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -299.351549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.351549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.363971 (E_RNA) where: Base-Base interactions energy: -224.168 where: short stacking energy: -79.034 Base-Backbone interact. energy: -0.686 local terms energy: -94.491323 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 19.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -588.671427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.671427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.808685 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.005 local terms energy: -169.869744 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -51.836 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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -575.844014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.844014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.032555 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.001 local terms energy: -156.626929 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -51.564 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: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -556.486398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.486398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.847231 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -154.406 Base-Backbone interact. energy: 0.204 local terms energy: -139.243154 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -40.156 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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -520.615188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.615188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.478432 (E_RNA) where: Base-Base interactions energy: -375.051 where: short stacking energy: -143.090 Base-Backbone interact. energy: -0.178 local terms energy: -147.249239 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -509.553427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.553427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.251270 (E_RNA) where: Base-Base interactions energy: -376.692 where: short stacking energy: -133.431 Base-Backbone interact. energy: 1.830 local terms energy: -139.389187 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -483.646117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.646117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.415867 (E_RNA) where: Base-Base interactions energy: -356.364 where: short stacking energy: -131.156 Base-Backbone interact. energy: -0.636 local terms energy: -128.416272 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -495.333898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.333898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.811595 (E_RNA) where: Base-Base interactions energy: -356.360 where: short stacking energy: -129.637 Base-Backbone interact. energy: -0.236 local terms energy: -140.215809 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -516.438160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.438160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.082977 (E_RNA) where: Base-Base interactions energy: -370.951 where: short stacking energy: -140.378 Base-Backbone interact. energy: 3.866 local terms energy: -149.998283 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -474.891815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.891815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.306197 (E_RNA) where: Base-Base interactions energy: -358.324 where: short stacking energy: -133.289 Base-Backbone interact. energy: 3.023 local terms energy: -121.004956 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 1.414 (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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -324.438040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.438040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.115377 (E_RNA) where: Base-Base interactions energy: -227.480 where: short stacking energy: -79.007 Base-Backbone interact. energy: 0.659 local terms energy: -108.294693 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 10.677 (S_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: 106 Temperature: 0.900000 Total energy: -580.527069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.527069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.901349 (E_RNA) where: Base-Base interactions energy: -416.106 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.004 local terms energy: -164.791781 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -50.772 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -578.682714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.956331 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.011 local terms energy: -161.883148 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -50.286 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: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -555.632355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.632355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.052422 (E_RNA) where: Base-Base interactions energy: -395.470 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.365 local terms energy: -160.217243 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -43.458 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: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -515.196690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.196690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.585372 (E_RNA) where: Base-Base interactions energy: -376.680 where: short stacking energy: -137.214 Base-Backbone interact. energy: 0.560 local terms energy: -139.464731 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -36.954 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: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -505.558329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.558329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.811924 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.221 local terms energy: -132.381740 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -39.551 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: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -496.601035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.601035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.304395 (E_RNA) where: Base-Base interactions energy: -354.795 where: short stacking energy: -131.067 Base-Backbone interact. energy: 0.749 local terms energy: -145.259099 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -517.926288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.926288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.441649 (E_RNA) where: Base-Base interactions energy: -374.664 where: short stacking energy: -144.806 Base-Backbone interact. energy: 2.492 local terms energy: -146.269684 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -40.170 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: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -472.969399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.969399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.012267 (E_RNA) where: Base-Base interactions energy: -341.166 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.702 local terms energy: -133.144244 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -469.631551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.631551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.286059 (E_RNA) where: Base-Base interactions energy: -354.863 where: short stacking energy: -123.739 Base-Backbone interact. energy: 4.665 local terms energy: -122.087960 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -324.898297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.898297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.303348 (E_RNA) where: Base-Base interactions energy: -225.172 where: short stacking energy: -75.943 Base-Backbone interact. energy: 0.293 local terms energy: -105.424324 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -580.610958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.610958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029191 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.005 local terms energy: -163.991996 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.529 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -591.253405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.253405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.689974 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.149 local terms energy: -172.384366 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -52.433 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: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -546.997532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.997532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.625324 (E_RNA) where: Base-Base interactions energy: -392.622 where: short stacking energy: -147.456 Base-Backbone interact. energy: 0.273 local terms energy: -155.277128 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -43.544 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: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -515.977128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.977128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.503711 (E_RNA) where: Base-Base interactions energy: -381.585 where: short stacking energy: -136.518 Base-Backbone interact. energy: 1.870 local terms energy: -136.788525 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -40.030 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -505.057804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.057804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.041046 (E_RNA) where: Base-Base interactions energy: -373.947 where: short stacking energy: -138.362 Base-Backbone interact. energy: 2.689 local terms energy: -135.782586 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -517.007568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.007568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.309627 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -138.370 Base-Backbone interact. energy: 0.007 local terms energy: -130.726255 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -41.153 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: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -477.957155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.957155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.852943 (E_RNA) where: Base-Base interactions energy: -340.574 where: short stacking energy: -122.752 Base-Backbone interact. energy: 2.542 local terms energy: -143.821541 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -457.485645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.485645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.213515 (E_RNA) where: Base-Base interactions energy: -331.757 where: short stacking energy: -122.128 Base-Backbone interact. energy: 3.470 local terms energy: -132.927055 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 3.728 (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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -488.545266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.545266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.955467 (E_RNA) where: Base-Base interactions energy: -359.315 where: short stacking energy: -126.277 Base-Backbone interact. energy: -0.535 local terms energy: -130.106300 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 1.410 (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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -326.666899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.666899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.845629 (E_RNA) where: Base-Base interactions energy: -235.637 where: short stacking energy: -87.744 Base-Backbone interact. energy: 1.475 local terms energy: -99.684206 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 7.179 (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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -586.422069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.422069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.660986 (E_RNA) where: Base-Base interactions energy: -413.871 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.001 local terms energy: -172.788495 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -51.758 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -568.161197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.161197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.260765 (E_RNA) where: Base-Base interactions energy: -406.358 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.135 local terms energy: -161.767508 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -48.590 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -520.530120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.530120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.937358 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -130.385 Base-Backbone interact. energy: 0.677 local terms energy: -142.487207 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -39.353 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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -535.076712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.076712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.617381 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -147.107 Base-Backbone interact. energy: -0.306 local terms energy: -140.754098 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -532.670785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.670785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.828133 (E_RNA) where: Base-Base interactions energy: -384.046 where: short stacking energy: -136.809 Base-Backbone interact. energy: 2.418 local terms energy: -151.199889 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -41.255 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: 108 Temperature: 1.150000 Total energy: -496.156156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.156156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.236503 (E_RNA) where: Base-Base interactions energy: -365.384 where: short stacking energy: -127.028 Base-Backbone interact. energy: -0.513 local terms energy: -131.338997 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 1.080 (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: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -480.065659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.065659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.542975 (E_RNA) where: Base-Base interactions energy: -345.618 where: short stacking energy: -128.608 Base-Backbone interact. energy: -0.141 local terms energy: -135.783757 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -465.241118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.241118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.755861 (E_RNA) where: Base-Base interactions energy: -346.035 where: short stacking energy: -120.002 Base-Backbone interact. energy: 5.010 local terms energy: -130.731476 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 6.515 (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: 108 Temperature: 1.300000 Total energy: -472.054044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.054044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.968680 (E_RNA) where: Base-Base interactions energy: -355.681 where: short stacking energy: -131.082 Base-Backbone interact. energy: 1.899 local terms energy: -119.186959 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.915 (S_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: 108 Temperature: 1.350000 Total energy: -310.322341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.322341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.505005 (E_RNA) where: Base-Base interactions energy: -224.395 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.830 local terms energy: -97.279618 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 12.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -586.319143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.319143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480047 (E_RNA) where: Base-Base interactions energy: -426.891 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.001 local terms energy: -159.587467 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.321 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -579.538771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.538771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.658241 (E_RNA) where: Base-Base interactions energy: -418.580 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.001 local terms energy: -161.077088 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -48.350 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -524.887648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.887648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.745532 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -139.438 Base-Backbone interact. energy: 1.849 local terms energy: -144.257267 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -532.335524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.335524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.652262 (E_RNA) where: Base-Base interactions energy: -388.675 where: short stacking energy: -146.005 Base-Backbone interact. energy: -0.220 local terms energy: -143.757341 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -41.726 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: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -533.487960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.487960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.310441 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -151.515 Base-Backbone interact. energy: 0.242 local terms energy: -140.977323 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -496.984510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.984510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.521536 (E_RNA) where: Base-Base interactions energy: -365.341 where: short stacking energy: -131.484 Base-Backbone interact. energy: -0.016 local terms energy: -132.163728 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -38.108 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: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -491.366647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.366647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.716071 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -136.036 Base-Backbone interact. energy: -0.384 local terms energy: -125.583293 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -491.626344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.626344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.500653 (E_RNA) where: Base-Base interactions energy: -364.603 where: short stacking energy: -132.713 Base-Backbone interact. energy: 0.765 local terms energy: -128.662192 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -39.153 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -482.146878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.146878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.002470 (E_RNA) where: Base-Base interactions energy: -346.777 where: short stacking energy: -128.745 Base-Backbone interact. energy: -0.920 local terms energy: -135.306017 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -291.811629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.811629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.146940 (E_RNA) where: Base-Base interactions energy: -221.865 where: short stacking energy: -79.165 Base-Backbone interact. energy: -0.113 local terms energy: -84.168638 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 14.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -580.449527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.449527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.873739 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.001 local terms energy: -159.785682 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -49.940 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -573.851215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.851215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942189 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.631 local terms energy: -156.204243 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.135 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -541.468307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.468307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096733 (E_RNA) where: Base-Base interactions energy: -389.129 where: short stacking energy: -142.745 Base-Backbone interact. energy: 0.495 local terms energy: -153.463006 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -42.194 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -517.090352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.090352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.030075 (E_RNA) where: Base-Base interactions energy: -381.937 where: short stacking energy: -135.158 Base-Backbone interact. energy: 0.422 local terms energy: -137.514452 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -528.789769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.789769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.381546 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -149.402 Base-Backbone interact. energy: 1.449 local terms energy: -137.524240 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -42.279 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -507.229799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.229799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.763826 (E_RNA) where: Base-Base interactions energy: -362.920 where: short stacking energy: -137.311 Base-Backbone interact. energy: -1.986 local terms energy: -142.858057 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -39.481 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -469.098027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.098027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.229114 (E_RNA) where: Base-Base interactions energy: -340.499 where: short stacking energy: -126.241 Base-Backbone interact. energy: -0.708 local terms energy: -130.022201 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -490.955960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.955960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.572639 (E_RNA) where: Base-Base interactions energy: -372.193 where: short stacking energy: -127.300 Base-Backbone interact. energy: -0.275 local terms energy: -119.354351 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -467.177192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.177192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.468089 (E_RNA) where: Base-Base interactions energy: -337.740 where: short stacking energy: -126.438 Base-Backbone interact. energy: 1.700 local terms energy: -133.427768 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -258.919947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.919947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.274684 (E_RNA) where: Base-Base interactions energy: -197.902 where: short stacking energy: -72.002 Base-Backbone interact. energy: -0.346 local terms energy: -81.865290 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 20.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -578.353552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.353552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.523262 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.006 local terms energy: -156.870027 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.515 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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -579.499886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.715003 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.003 local terms energy: -167.854006 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -50.166 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -542.539108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.539108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.287844 (E_RNA) where: Base-Base interactions energy: -390.647 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.474 local terms energy: -152.166325 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.749 (S_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: 111 Temperature: 1.050000 Total energy: -542.791351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.791351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.937710 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.099 local terms energy: -141.013100 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -494.737333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.737333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.272651 (E_RNA) where: Base-Base interactions energy: -367.767 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.322 local terms energy: -129.184376 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -491.333125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.333125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.491279 (E_RNA) where: Base-Base interactions energy: -360.943 where: short stacking energy: -135.920 Base-Backbone interact. energy: -0.545 local terms energy: -131.004141 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 1.158 (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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -483.975130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.975130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.119542 (E_RNA) where: Base-Base interactions energy: -372.114 where: short stacking energy: -136.222 Base-Backbone interact. energy: -1.401 local terms energy: -111.604481 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 1.144 (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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -472.962482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.962482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.578825 (E_RNA) where: Base-Base interactions energy: -354.517 where: short stacking energy: -130.550 Base-Backbone interact. energy: -1.494 local terms energy: -121.567393 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -448.739234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.739234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.694176 (E_RNA) where: Base-Base interactions energy: -328.415 where: short stacking energy: -113.199 Base-Backbone interact. energy: 0.236 local terms energy: -124.514760 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -262.332466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.332466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.228183 (E_RNA) where: Base-Base interactions energy: -191.286 where: short stacking energy: -67.538 Base-Backbone interact. energy: -0.702 local terms energy: -88.833572 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 16.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -584.368833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578828 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.003 local terms energy: -168.324108 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.040 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -580.767689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.767689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056728 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.007 local terms energy: -163.046168 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -51.154 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: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -535.387057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.387057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.832182 (E_RNA) where: Base-Base interactions energy: -387.000 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.110 local terms energy: -148.721882 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -40.484 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: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -537.780172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.780172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.536861 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -141.855 Base-Backbone interact. energy: 1.869 local terms energy: -153.554314 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -44.780 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: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -515.550829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.550829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.754477 (E_RNA) where: Base-Base interactions energy: -390.906 where: short stacking energy: -144.597 Base-Backbone interact. energy: 0.220 local terms energy: -125.068484 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -37.681 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -490.422647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.422647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.618921 (E_RNA) where: Base-Base interactions energy: -365.298 where: short stacking energy: -131.843 Base-Backbone interact. energy: 2.331 local terms energy: -127.652097 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -38.726 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -484.105812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.105812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.605541 (E_RNA) where: Base-Base interactions energy: -364.244 where: short stacking energy: -134.848 Base-Backbone interact. energy: -1.362 local terms energy: -119.000324 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -38.361 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: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -485.520848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.520848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.154437 (E_RNA) where: Base-Base interactions energy: -351.337 where: short stacking energy: -123.310 Base-Backbone interact. energy: -0.555 local terms energy: -134.262465 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -470.246289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.246289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.854447 (E_RNA) where: Base-Base interactions energy: -334.936 where: short stacking energy: -125.940 Base-Backbone interact. energy: -0.678 local terms energy: -137.240256 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -271.453336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.453336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.618041 (E_RNA) where: Base-Base interactions energy: -191.240 where: short stacking energy: -60.435 Base-Backbone interact. energy: -0.163 local terms energy: -93.215075 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 13.165 (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: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -581.319057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.319057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.502907 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.004 local terms energy: -148.714934 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -51.338 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: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -582.951060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.951060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.172616 (E_RNA) where: Base-Base interactions energy: -421.673 where: short stacking energy: -163.223 Base-Backbone interact. energy: 0.469 local terms energy: -161.968712 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.286 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: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -543.595813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.595813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.991587 (E_RNA) where: Base-Base interactions energy: -397.205 where: short stacking energy: -152.223 Base-Backbone interact. energy: 0.257 local terms energy: -147.101943 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -525.568856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.568856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.354044 (E_RNA) where: Base-Base interactions energy: -384.642 where: short stacking energy: -143.554 Base-Backbone interact. energy: -0.356 local terms energy: -141.355275 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -516.414186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.414186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.326931 (E_RNA) where: Base-Base interactions energy: -372.265 where: short stacking energy: -139.786 Base-Backbone interact. energy: 2.370 local terms energy: -147.431439 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -498.379815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.379815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.024625 (E_RNA) where: Base-Base interactions energy: -363.456 where: short stacking energy: -128.660 Base-Backbone interact. energy: 1.148 local terms energy: -136.716765 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -463.952724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.952724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.172007 (E_RNA) where: Base-Base interactions energy: -352.599 where: short stacking energy: -126.823 Base-Backbone interact. energy: -0.829 local terms energy: -111.743609 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -452.351905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.351905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.579222 (E_RNA) where: Base-Base interactions energy: -325.688 where: short stacking energy: -123.444 Base-Backbone interact. energy: 4.141 local terms energy: -135.032563 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -489.340644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.340644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.042181 (E_RNA) where: Base-Base interactions energy: -356.510 where: short stacking energy: -126.432 Base-Backbone interact. energy: -1.002 local terms energy: -132.530262 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -274.615976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.615976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.707866 (E_RNA) where: Base-Base interactions energy: -195.996 where: short stacking energy: -64.291 Base-Backbone interact. energy: -0.156 local terms energy: -85.555258 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -15.148 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -585.315508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.315508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631519 (E_RNA) where: Base-Base interactions energy: -420.641 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.002 local terms energy: -164.988467 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -52.239 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -572.123179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.123179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.268381 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.003 local terms energy: -155.723916 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -46.850 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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -550.361794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.361794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.807804 (E_RNA) where: Base-Base interactions energy: -395.918 where: short stacking energy: -145.323 Base-Backbone interact. energy: 0.807 local terms energy: -155.696154 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -42.967 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: 114 Temperature: 1.050000 Total energy: -528.010960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.010960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.537197 (E_RNA) where: Base-Base interactions energy: -385.619 where: short stacking energy: -140.384 Base-Backbone interact. energy: -0.098 local terms energy: -142.820710 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -40.071 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -509.976141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.976141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.886595 (E_RNA) where: Base-Base interactions energy: -365.156 where: short stacking energy: -132.634 Base-Backbone interact. energy: 1.167 local terms energy: -146.897212 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -38.358 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: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -509.379331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.864117 (E_RNA) where: Base-Base interactions energy: -368.139 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.512 local terms energy: -141.212724 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -39.771 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -475.319171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.319171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.649544 (E_RNA) where: Base-Base interactions energy: -347.984 where: short stacking energy: -120.337 Base-Backbone interact. energy: -0.883 local terms energy: -127.782419 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -416.491439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.491439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.682923 (E_RNA) where: Base-Base interactions energy: -308.806 where: short stacking energy: -118.572 Base-Backbone interact. energy: 1.140 local terms energy: -118.016508 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -483.664651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.664651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.623716 (E_RNA) where: Base-Base interactions energy: -344.416 where: short stacking energy: -129.783 Base-Backbone interact. energy: 1.958 local terms energy: -142.165566 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -267.793716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.793716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.250298 (E_RNA) where: Base-Base interactions energy: -188.657 where: short stacking energy: -64.709 Base-Backbone interact. energy: -0.691 local terms energy: -97.902055 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 19.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -584.716421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.980039 (E_RNA) where: Base-Base interactions energy: -426.577 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.001 local terms energy: -158.402878 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -47.969 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: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -573.043956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.043956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323062 (E_RNA) where: Base-Base interactions energy: -414.800 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.240 local terms energy: -158.282984 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -51.096 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: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -541.283615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.283615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.047188 (E_RNA) where: Base-Base interactions energy: -398.182 where: short stacking energy: -149.237 Base-Backbone interact. energy: 0.929 local terms energy: -146.043629 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -523.477521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.477521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.489963 (E_RNA) where: Base-Base interactions energy: -379.572 where: short stacking energy: -141.638 Base-Backbone interact. energy: 0.441 local terms energy: -145.359416 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -516.146810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.146810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.664579 (E_RNA) where: Base-Base interactions energy: -375.494 where: short stacking energy: -137.433 Base-Backbone interact. energy: 0.970 local terms energy: -142.140544 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -38.973 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -492.829737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.829737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.036168 (E_RNA) where: Base-Base interactions energy: -364.066 where: short stacking energy: -125.138 Base-Backbone interact. energy: 1.927 local terms energy: -131.897761 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 1.206 (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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -499.060723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.060723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.851720 (E_RNA) where: Base-Base interactions energy: -370.403 where: short stacking energy: -136.429 Base-Backbone interact. energy: 1.590 local terms energy: -131.038253 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -488.561563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.561563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.305776 (E_RNA) where: Base-Base interactions energy: -359.098 where: short stacking energy: -127.732 Base-Backbone interact. energy: -0.551 local terms energy: -129.969765 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -414.966767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.966767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.568628 (E_RNA) where: Base-Base interactions energy: -291.786 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.313 local terms energy: -125.469525 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -329.201416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.201416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.570586 (E_RNA) where: Base-Base interactions energy: -241.273 where: short stacking energy: -96.759 Base-Backbone interact. energy: -0.172 local terms energy: -100.125466 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 12.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -577.476569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.476569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.146132 (E_RNA) where: Base-Base interactions energy: -414.393 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.252 local terms energy: -163.501069 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.687 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -576.044255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.044255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.287973 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.001 local terms energy: -160.440898 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.452 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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -537.814134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.814134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.207379 (E_RNA) where: Base-Base interactions energy: -387.975 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.136 local terms energy: -150.096493 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -43.256 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -516.330215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.330215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.355772 (E_RNA) where: Base-Base interactions energy: -380.053 where: short stacking energy: -142.120 Base-Backbone interact. energy: 0.539 local terms energy: -138.864958 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -504.586633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.586633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.788687 (E_RNA) where: Base-Base interactions energy: -364.015 where: short stacking energy: -127.956 Base-Backbone interact. energy: 0.266 local terms energy: -142.040003 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 1.202 (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: 116 Temperature: 1.150000 Total energy: -496.395599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.395599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.789410 (E_RNA) where: Base-Base interactions energy: -369.540 where: short stacking energy: -137.553 Base-Backbone interact. energy: 0.198 local terms energy: -127.447199 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -36.938 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -525.416134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.416134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.733629 (E_RNA) where: Base-Base interactions energy: -377.601 where: short stacking energy: -139.834 Base-Backbone interact. energy: 1.078 local terms energy: -149.210880 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -41.414 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: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -495.416410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.416410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.170255 (E_RNA) where: Base-Base interactions energy: -361.326 where: short stacking energy: -132.466 Base-Backbone interact. energy: -0.897 local terms energy: -136.947160 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 3.754 (S_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: 116 Temperature: 1.300000 Total energy: -333.987785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.987785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.284852 (E_RNA) where: Base-Base interactions energy: -253.464 where: short stacking energy: -95.881 Base-Backbone interact. energy: -1.029 local terms energy: -92.791895 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 13.297 (S_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: 116 Temperature: 1.350000 Total energy: -370.875390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.875390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.086087 (E_RNA) where: Base-Base interactions energy: -269.818 where: short stacking energy: -103.576 Base-Backbone interact. energy: 1.435 local terms energy: -111.702645 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -582.907582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.907582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.218318 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.001 local terms energy: -165.418413 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -50.766 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: 117 Temperature: 0.950000 Total energy: -582.743159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.047653 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.122 local terms energy: -155.604441 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.726 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -541.592254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.000535 (E_RNA) where: Base-Base interactions energy: -399.482 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.125 local terms energy: -142.393188 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -42.366 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -520.387109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.387109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.825331 (E_RNA) where: Base-Base interactions energy: -374.691 where: short stacking energy: -134.701 Base-Backbone interact. energy: -0.652 local terms energy: -146.482267 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -510.685647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.685647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.564262 (E_RNA) where: Base-Base interactions energy: -370.785 where: short stacking energy: -140.711 Base-Backbone interact. energy: 0.159 local terms energy: -140.937590 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -499.306599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.306599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.675453 (E_RNA) where: Base-Base interactions energy: -359.416 where: short stacking energy: -126.460 Base-Backbone interact. energy: 0.995 local terms energy: -142.254213 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -493.986679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.986679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.649937 (E_RNA) where: Base-Base interactions energy: -366.434 where: short stacking energy: -129.001 Base-Backbone interact. energy: 1.774 local terms energy: -129.989799 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.663 (S_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: 117 Temperature: 1.250000 Total energy: -503.206244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.206244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.815106 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -137.380 Base-Backbone interact. energy: 0.329 local terms energy: -128.291686 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -36.821 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: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -342.899888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.899888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.228533 (E_RNA) where: Base-Base interactions energy: -255.805 where: short stacking energy: -92.680 Base-Backbone interact. energy: 5.343 local terms energy: -108.766934 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 16.329 (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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -392.478430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.478430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.360339 (E_RNA) where: Base-Base interactions energy: -289.424 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.070 local terms energy: -104.866706 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -586.241277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.241277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.623748 (E_RNA) where: Base-Base interactions energy: -416.202 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.000 local terms energy: -170.420941 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -50.143 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -576.060651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263485 (E_RNA) where: Base-Base interactions energy: -420.714 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.008 local terms energy: -155.540875 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -50.680 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: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -536.725833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.725833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.057140 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.124 local terms energy: -145.284260 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -43.067 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: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -508.649697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.649697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.114096 (E_RNA) where: Base-Base interactions energy: -377.228 where: short stacking energy: -138.532 Base-Backbone interact. energy: 1.574 local terms energy: -133.460216 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -39.875 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -512.550661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.550661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.518621 (E_RNA) where: Base-Base interactions energy: -369.432 where: short stacking energy: -133.772 Base-Backbone interact. energy: 0.247 local terms energy: -145.880397 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -497.545962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.545962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.796983 (E_RNA) where: Base-Base interactions energy: -369.051 where: short stacking energy: -142.773 Base-Backbone interact. energy: 3.841 local terms energy: -133.587247 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -494.008360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.008360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.502554 (E_RNA) where: Base-Base interactions energy: -359.089 where: short stacking energy: -128.705 Base-Backbone interact. energy: 1.834 local terms energy: -137.247145 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -483.931643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.931643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.797278 (E_RNA) where: Base-Base interactions energy: -352.243 where: short stacking energy: -135.399 Base-Backbone interact. energy: 2.867 local terms energy: -136.421556 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -379.882919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.882919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.013909 (E_RNA) where: Base-Base interactions energy: -270.289 where: short stacking energy: -98.183 Base-Backbone interact. energy: -1.725 local terms energy: -119.000056 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 11.131 (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: 118 Temperature: 1.350000 Total energy: -326.171762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.171762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.862983 (E_RNA) where: Base-Base interactions energy: -231.861 where: short stacking energy: -75.764 Base-Backbone interact. energy: 3.306 local terms energy: -105.307791 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -581.297019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.297019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773445 (E_RNA) where: Base-Base interactions energy: -415.476 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.000 local terms energy: -166.297547 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -584.664939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799742 (E_RNA) where: Base-Base interactions energy: -413.389 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.042 local terms energy: -171.368159 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -50.898 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -548.418008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.554714 (E_RNA) where: Base-Base interactions energy: -399.003 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.290 local terms energy: -149.260905 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -41.980 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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -528.377191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.377191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.407878 (E_RNA) where: Base-Base interactions energy: -378.592 where: short stacking energy: -141.712 Base-Backbone interact. energy: 2.016 local terms energy: -153.004252 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -520.802184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.802184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.795902 (E_RNA) where: Base-Base interactions energy: -374.479 where: short stacking energy: -135.454 Base-Backbone interact. energy: 0.061 local terms energy: -147.378215 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -41.643 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -492.261859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.261859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.332452 (E_RNA) where: Base-Base interactions energy: -356.502 where: short stacking energy: -129.568 Base-Backbone interact. energy: 2.674 local terms energy: -141.504785 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -492.303063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.303063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.326802 (E_RNA) where: Base-Base interactions energy: -356.671 where: short stacking energy: -133.310 Base-Backbone interact. energy: 0.805 local terms energy: -140.460929 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 4.024 (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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -493.805630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.805630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.428772 (E_RNA) where: Base-Base interactions energy: -364.470 where: short stacking energy: -129.374 Base-Backbone interact. energy: 6.429 local terms energy: -136.387190 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -40.441 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: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -408.762858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.762858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.604447 (E_RNA) where: Base-Base interactions energy: -294.051 where: short stacking energy: -103.151 Base-Backbone interact. energy: 3.884 local terms energy: -121.437614 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -299.624782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.624782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.391106 (E_RNA) where: Base-Base interactions energy: -218.448 where: short stacking energy: -80.647 Base-Backbone interact. energy: 1.469 local terms energy: -91.412617 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -592.736026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.736026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827194 (E_RNA) where: Base-Base interactions energy: -425.658 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.046 local terms energy: -167.122282 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -51.183 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: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -578.507214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.507214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922722 (E_RNA) where: Base-Base interactions energy: -421.753 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.082 local terms energy: -157.087989 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.015 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: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -546.939871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.939871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.770038 (E_RNA) where: Base-Base interactions energy: -393.818 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.208 local terms energy: -153.743527 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -42.140 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -506.725310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.725310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.843641 (E_RNA) where: Base-Base interactions energy: -367.664 where: short stacking energy: -132.861 Base-Backbone interact. energy: 0.013 local terms energy: -141.192647 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -523.410770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.410770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.144169 (E_RNA) where: Base-Base interactions energy: -379.628 where: short stacking energy: -134.200 Base-Backbone interact. energy: 2.181 local terms energy: -146.696941 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -39.360 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: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -494.216806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.216806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.554464 (E_RNA) where: Base-Base interactions energy: -365.218 where: short stacking energy: -130.614 Base-Backbone interact. energy: -0.890 local terms energy: -133.446579 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -501.517502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.517502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.283064 (E_RNA) where: Base-Base interactions energy: -372.884 where: short stacking energy: -138.509 Base-Backbone interact. energy: -1.223 local terms energy: -128.176371 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -37.146 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: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -491.559216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.559216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.513059 (E_RNA) where: Base-Base interactions energy: -366.032 where: short stacking energy: -139.891 Base-Backbone interact. energy: 1.070 local terms energy: -127.550445 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.954 (S_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: 120 Temperature: 1.300000 Total energy: -388.357938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.357938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.914565 (E_RNA) where: Base-Base interactions energy: -274.567 where: short stacking energy: -100.664 Base-Backbone interact. energy: -1.459 local terms energy: -120.620876 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -300.572188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.572188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.720367 (E_RNA) where: Base-Base interactions energy: -204.090 where: short stacking energy: -81.842 Base-Backbone interact. energy: -1.306 local terms energy: -106.324157 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 11.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -586.547184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.547184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.785629 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.213 local terms energy: -165.644100 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -50.234 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -582.669911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.669911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.740409 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.000 local terms energy: -153.399848 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -49.218 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -561.331500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.710212 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.098 local terms energy: -157.485760 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -44.456 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: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -519.600541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.600541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.995043 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -139.938 Base-Backbone interact. energy: 0.425 local terms energy: -134.513369 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -40.684 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: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -492.541731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.541731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.893045 (E_RNA) where: Base-Base interactions energy: -360.735 where: short stacking energy: -134.886 Base-Backbone interact. energy: 2.020 local terms energy: -137.178141 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -513.508515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.508515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.669847 (E_RNA) where: Base-Base interactions energy: -384.128 where: short stacking energy: -141.194 Base-Backbone interact. energy: 0.347 local terms energy: -130.888764 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -490.654157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.654157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.610124 (E_RNA) where: Base-Base interactions energy: -365.027 where: short stacking energy: -132.595 Base-Backbone interact. energy: -0.709 local terms energy: -127.873399 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -507.076059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.076059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.726849 (E_RNA) where: Base-Base interactions energy: -374.545 where: short stacking energy: -137.761 Base-Backbone interact. energy: -1.406 local terms energy: -131.775575 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -39.918 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: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -396.229444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.229444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.828650 (E_RNA) where: Base-Base interactions energy: -285.501 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.339 local terms energy: -119.988021 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -312.864726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.864726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.118458 (E_RNA) where: Base-Base interactions energy: -219.213 where: short stacking energy: -86.380 Base-Backbone interact. energy: 0.967 local terms energy: -101.275309 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -587.436512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.436512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.963041 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.243 local terms energy: -166.959480 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -51.349 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -582.715999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813998 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.003 local terms energy: -165.177197 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -50.725 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -527.518423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.518423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.099606 (E_RNA) where: Base-Base interactions energy: -387.054 where: short stacking energy: -140.199 Base-Backbone interact. energy: 1.186 local terms energy: -142.231080 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -38.495 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -546.343845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.343845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.480287 (E_RNA) where: Base-Base interactions energy: -403.343 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.349 local terms energy: -142.789025 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -42.778 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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -518.854791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.854791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.412430 (E_RNA) where: Base-Base interactions energy: -373.139 where: short stacking energy: -134.128 Base-Backbone interact. energy: 0.029 local terms energy: -146.302901 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -483.850465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.850465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.939546 (E_RNA) where: Base-Base interactions energy: -352.472 where: short stacking energy: -132.246 Base-Backbone interact. energy: -0.078 local terms energy: -134.389548 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -500.324370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.324370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.496779 (E_RNA) where: Base-Base interactions energy: -367.651 where: short stacking energy: -134.380 Base-Backbone interact. energy: -1.710 local terms energy: -132.134954 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -486.729735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.729735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.726377 (E_RNA) where: Base-Base interactions energy: -365.558 where: short stacking energy: -137.577 Base-Backbone interact. energy: 0.293 local terms energy: -128.460666 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -368.656045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.656045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.337711 (E_RNA) where: Base-Base interactions energy: -270.704 where: short stacking energy: -101.396 Base-Backbone interact. energy: -1.716 local terms energy: -105.918141 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -384.984891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.984891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.538853 (E_RNA) where: Base-Base interactions energy: -290.580 where: short stacking energy: -111.911 Base-Backbone interact. energy: -0.976 local terms energy: -98.982542 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -582.228344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.228344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.408683 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.003 local terms energy: -161.295824 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -49.980 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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -576.964141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.964141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043918 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.001 local terms energy: -164.557646 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -50.610 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: 123 Temperature: 1.000000 Total energy: -522.638002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.638002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.258921 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -134.484 Base-Backbone interact. energy: -0.414 local terms energy: -143.460239 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -539.801300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.801300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.466061 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.012 local terms energy: -151.277138 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -512.604309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.604309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.121643 (E_RNA) where: Base-Base interactions energy: -365.976 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.105 local terms energy: -147.040167 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -509.200065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.200065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.788155 (E_RNA) where: Base-Base interactions energy: -364.413 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.431 local terms energy: -144.944457 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.588 (S_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: 123 Temperature: 1.200000 Total energy: -482.507809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.507809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.267712 (E_RNA) where: Base-Base interactions energy: -358.038 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.305 local terms energy: -127.925349 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -486.523363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.523363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.774677 (E_RNA) where: Base-Base interactions energy: -367.115 where: short stacking energy: -131.891 Base-Backbone interact. energy: -0.835 local terms energy: -119.824565 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 1.251 (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: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -399.025886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.025886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.513191 (E_RNA) where: Base-Base interactions energy: -290.889 where: short stacking energy: -99.526 Base-Backbone interact. energy: 2.789 local terms energy: -119.412969 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 8.487 (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: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -362.639416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.639416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.019764 (E_RNA) where: Base-Base interactions energy: -271.653 where: short stacking energy: -100.162 Base-Backbone interact. energy: 0.851 local terms energy: -104.217976 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 12.380 (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: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -592.782185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.782185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.891370 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.000 local terms energy: -174.184450 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -50.110 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -579.456649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.456649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.629752 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.004 local terms energy: -162.417723 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.818 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -540.362240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.362240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.631285 (E_RNA) where: Base-Base interactions energy: -405.380 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.079 local terms energy: -135.172194 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -40.876 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -517.121841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.121841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.389315 (E_RNA) where: Base-Base interactions energy: -376.994 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.367 local terms energy: -141.027630 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -518.912859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.912859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.399998 (E_RNA) where: Base-Base interactions energy: -381.139 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.644 local terms energy: -137.672546 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -511.894628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.894628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.447926 (E_RNA) where: Base-Base interactions energy: -381.291 where: short stacking energy: -140.486 Base-Backbone interact. energy: -0.120 local terms energy: -131.036178 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -39.063 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: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -503.943779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.943779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.425170 (E_RNA) where: Base-Base interactions energy: -361.227 where: short stacking energy: -132.219 Base-Backbone interact. energy: -1.519 local terms energy: -141.679391 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -38.380 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: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -475.698771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.698771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.583393 (E_RNA) where: Base-Base interactions energy: -342.096 where: short stacking energy: -123.152 Base-Backbone interact. energy: -0.043 local terms energy: -138.445069 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -404.720279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.720279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.591304 (E_RNA) where: Base-Base interactions energy: -297.277 where: short stacking energy: -108.980 Base-Backbone interact. energy: 1.221 local terms energy: -113.534960 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -337.899764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.899764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.575148 (E_RNA) where: Base-Base interactions energy: -229.604 where: short stacking energy: -79.957 Base-Backbone interact. energy: -2.050 local terms energy: -116.920891 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -587.901055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.901055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.983538 (E_RNA) where: Base-Base interactions energy: -423.372 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.000 local terms energy: -164.610708 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.679 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: 125 Temperature: 0.950000 Total energy: -545.797301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.797301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.205266 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -142.371 Base-Backbone interact. energy: 0.075 local terms energy: -161.577105 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -45.225 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -570.073753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.073753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252102 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.000 local terms energy: -154.715527 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.464 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -533.233794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.233794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.686304 (E_RNA) where: Base-Base interactions energy: -391.519 where: short stacking energy: -142.060 Base-Backbone interact. energy: -2.645 local terms energy: -139.522262 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -41.511 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: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -503.919500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.919500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.347862 (E_RNA) where: Base-Base interactions energy: -353.258 where: short stacking energy: -129.446 Base-Backbone interact. energy: 2.518 local terms energy: -154.607883 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -507.506902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.506902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.766919 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -134.968 Base-Backbone interact. energy: 2.237 local terms energy: -130.092906 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -40.886 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -508.146844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.146844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.499619 (E_RNA) where: Base-Base interactions energy: -374.786 where: short stacking energy: -134.305 Base-Backbone interact. energy: 0.824 local terms energy: -134.538496 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -38.905 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: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -467.475186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.475186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.440725 (E_RNA) where: Base-Base interactions energy: -344.553 where: short stacking energy: -128.264 Base-Backbone interact. energy: 1.766 local terms energy: -127.653147 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -399.387975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.387975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.171184 (E_RNA) where: Base-Base interactions energy: -286.563 where: short stacking energy: -97.960 Base-Backbone interact. energy: -1.382 local terms energy: -122.225366 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 10.783 (S_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: 125 Temperature: 1.350000 Total energy: -334.354963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.354963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.614158 (E_RNA) where: Base-Base interactions energy: -249.830 where: short stacking energy: -81.557 Base-Backbone interact. energy: 1.367 local terms energy: -97.150895 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 11.259 (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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -543.304052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.304052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.568712 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -148.539 Base-Backbone interact. energy: 0.464 local terms energy: -147.755003 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -42.734 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -581.327854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.327854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406852 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.001 local terms energy: -167.947140 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -49.281 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -575.048422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.048422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.107672 (E_RNA) where: Base-Base interactions energy: -416.255 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.001 local terms energy: -158.852244 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.882 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: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -526.581773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.581773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.879162 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -145.809 Base-Backbone interact. energy: -0.785 local terms energy: -145.493758 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -40.950 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -510.328667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.328667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.883343 (E_RNA) where: Base-Base interactions energy: -370.980 where: short stacking energy: -137.476 Base-Backbone interact. energy: -0.635 local terms energy: -139.267925 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -39.382 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -490.504989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.504989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.685480 (E_RNA) where: Base-Base interactions energy: -360.266 where: short stacking energy: -132.578 Base-Backbone interact. energy: -0.480 local terms energy: -130.939044 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -38.995 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -501.559768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.559768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.116463 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -135.368 Base-Backbone interact. energy: -0.545 local terms energy: -139.335193 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -463.631835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.631835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.990430 (E_RNA) where: Base-Base interactions energy: -342.531 where: short stacking energy: -125.855 Base-Backbone interact. energy: 0.080 local terms energy: -123.538905 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -396.101954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.101954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.483126 (E_RNA) where: Base-Base interactions energy: -293.070 where: short stacking energy: -103.336 Base-Backbone interact. energy: -1.350 local terms energy: -110.063714 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -339.768070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.768070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.836816 (E_RNA) where: Base-Base interactions energy: -261.290 where: short stacking energy: -102.705 Base-Backbone interact. energy: -0.645 local terms energy: -92.901688 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 15.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -547.078870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.078870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.293416 (E_RNA) where: Base-Base interactions energy: -392.750 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.007 local terms energy: -154.536768 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -42.168 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: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -578.355789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.355789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.592947 (E_RNA) where: Base-Base interactions energy: -422.038 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.001 local terms energy: -156.554324 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -50.762 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: 127 Temperature: 1.000000 Total energy: -572.044098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.044098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.209210 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.000 local terms energy: -160.968281 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.898 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -527.427186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.427186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.411161 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -143.278 Base-Backbone interact. energy: -0.616 local terms energy: -142.123497 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -511.165426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.165426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.607671 (E_RNA) where: Base-Base interactions energy: -370.236 where: short stacking energy: -136.035 Base-Backbone interact. energy: -0.782 local terms energy: -140.589060 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -41.103 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -524.944410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.944410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.739107 (E_RNA) where: Base-Base interactions energy: -375.317 where: short stacking energy: -137.573 Base-Backbone interact. energy: 1.236 local terms energy: -151.658767 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -41.520 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -490.205368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.205368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.847694 (E_RNA) where: Base-Base interactions energy: -351.282 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.565 local terms energy: -143.001119 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -489.462909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.462909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.457603 (E_RNA) where: Base-Base interactions energy: -351.901 where: short stacking energy: -130.436 Base-Backbone interact. energy: 0.393 local terms energy: -141.950514 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -378.374940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.374940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.535736 (E_RNA) where: Base-Base interactions energy: -288.488 where: short stacking energy: -97.383 Base-Backbone interact. energy: -0.075 local terms energy: -102.973302 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 13.161 (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: 127 Temperature: 1.350000 Total energy: -331.017086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.017086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.650711 (E_RNA) where: Base-Base interactions energy: -224.862 where: short stacking energy: -86.797 Base-Backbone interact. energy: 3.484 local terms energy: -120.271914 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -584.406623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.406623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463017 (E_RNA) where: Base-Base interactions energy: -413.164 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.000 local terms energy: -171.298144 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -52.587 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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -538.831290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.831290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.046431 (E_RNA) where: Base-Base interactions energy: -383.360 where: short stacking energy: -145.958 Base-Backbone interact. energy: -0.061 local terms energy: -155.626081 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -43.601 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: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -580.078974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.078974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267806 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.010 local terms energy: -164.836024 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.559 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: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -536.195032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.195032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.601637 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.536 local terms energy: -145.032699 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -40.017 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -520.710334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.710334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.172081 (E_RNA) where: Base-Base interactions energy: -381.785 where: short stacking energy: -141.491 Base-Backbone interact. energy: 4.089 local terms energy: -143.476464 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -40.314 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: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -502.652117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.652117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.466640 (E_RNA) where: Base-Base interactions energy: -371.310 where: short stacking energy: -127.260 Base-Backbone interact. energy: 0.861 local terms energy: -135.017449 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -489.410253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.410253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107233 (E_RNA) where: Base-Base interactions energy: -358.269 where: short stacking energy: -133.779 Base-Backbone interact. energy: 0.489 local terms energy: -133.429354 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -481.284425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.284425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.540306 (E_RNA) where: Base-Base interactions energy: -350.659 where: short stacking energy: -131.924 Base-Backbone interact. energy: 2.924 local terms energy: -134.805407 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -377.959024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.959024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.098819 (E_RNA) where: Base-Base interactions energy: -277.652 where: short stacking energy: -92.439 Base-Backbone interact. energy: -1.210 local terms energy: -114.237428 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 15.140 (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: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -328.363308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.363308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.316648 (E_RNA) where: Base-Base interactions energy: -236.997 where: short stacking energy: -77.370 Base-Backbone interact. energy: 3.740 local terms energy: -106.420498 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 10.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -589.040370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.040370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.244249 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.001 local terms energy: -165.090342 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -50.262 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: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -580.036112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.036112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.143970 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.043 local terms energy: -161.557457 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -540.652848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.652848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.907798 (E_RNA) where: Base-Base interactions energy: -403.602 where: short stacking energy: -147.040 Base-Backbone interact. energy: -0.046 local terms energy: -137.535575 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -524.310911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.310911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.688919 (E_RNA) where: Base-Base interactions energy: -383.307 where: short stacking energy: -138.345 Base-Backbone interact. energy: -1.061 local terms energy: -140.320555 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -36.508 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: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -517.081598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.081598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.123013 (E_RNA) where: Base-Base interactions energy: -367.658 where: short stacking energy: -141.266 Base-Backbone interact. energy: -1.596 local terms energy: -148.869743 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -490.545145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.545145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.511026 (E_RNA) where: Base-Base interactions energy: -357.411 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.109 local terms energy: -135.990933 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -485.135405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.054793 (E_RNA) where: Base-Base interactions energy: -341.394 where: short stacking energy: -117.972 Base-Backbone interact. energy: 0.123 local terms energy: -144.784263 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.919 (S_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: 129 Temperature: 1.250000 Total energy: -489.994898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.994898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.546283 (E_RNA) where: Base-Base interactions energy: -351.162 where: short stacking energy: -130.194 Base-Backbone interact. energy: 0.330 local terms energy: -140.714189 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 1.551 (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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -402.589444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.589444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.136840 (E_RNA) where: Base-Base interactions energy: -309.862 where: short stacking energy: -113.049 Base-Backbone interact. energy: 0.496 local terms energy: -106.771729 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 13.547 (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: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -324.545069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.545069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.748559 (E_RNA) where: Base-Base interactions energy: -237.565 where: short stacking energy: -93.080 Base-Backbone interact. energy: 2.527 local terms energy: -105.709936 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 16.203 (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: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -590.591669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.591669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.823105 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.000 local terms energy: -170.858584 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -49.250 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: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -578.064857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.064857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227636 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.005 local terms energy: -160.986203 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -48.163 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: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -534.098468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.098468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.473388 (E_RNA) where: Base-Base interactions energy: -391.123 where: short stacking energy: -145.097 Base-Backbone interact. energy: 2.216 local terms energy: -145.565801 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -37.808 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -536.141391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.141391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.955846 (E_RNA) where: Base-Base interactions energy: -388.330 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.027 local terms energy: -148.598533 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -508.648076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.648076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.835367 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.225 local terms energy: -132.708444 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -507.405613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.405613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.282538 (E_RNA) where: Base-Base interactions energy: -366.226 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.661 local terms energy: -141.396081 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -478.006070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.006070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.468140 (E_RNA) where: Base-Base interactions energy: -347.605 where: short stacking energy: -128.351 Base-Backbone interact. energy: -1.259 local terms energy: -132.604918 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -476.738517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.738517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.313431 (E_RNA) where: Base-Base interactions energy: -342.896 where: short stacking energy: -123.634 Base-Backbone interact. energy: -0.450 local terms energy: -134.966870 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -364.878324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.878324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.674144 (E_RNA) where: Base-Base interactions energy: -269.657 where: short stacking energy: -97.994 Base-Backbone interact. energy: 3.511 local terms energy: -111.726038 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 12.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -318.231410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.231410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.243090 (E_RNA) where: Base-Base interactions energy: -230.191 where: short stacking energy: -82.450 Base-Backbone interact. energy: 0.158 local terms energy: -104.543556 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -585.524409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.524409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.844514 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.002 local terms energy: -160.914160 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -51.285 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -585.229986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290414 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.007 local terms energy: -164.515819 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -52.233 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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -527.896263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.896263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.365121 (E_RNA) where: Base-Base interactions energy: -380.050 where: short stacking energy: -138.666 Base-Backbone interact. energy: -1.018 local terms energy: -147.296685 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -38.958 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -532.427872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.427872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.845286 (E_RNA) where: Base-Base interactions energy: -386.007 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.018 local terms energy: -146.821122 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -43.533 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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -499.348091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.348091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.003694 (E_RNA) where: Base-Base interactions energy: -358.204 where: short stacking energy: -127.961 Base-Backbone interact. energy: -0.034 local terms energy: -146.322040 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -490.045802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.045802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.780758 (E_RNA) where: Base-Base interactions energy: -351.889 where: short stacking energy: -123.578 Base-Backbone interact. energy: -0.998 local terms energy: -139.894159 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -501.054236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.054236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.967788 (E_RNA) where: Base-Base interactions energy: -377.574 where: short stacking energy: -135.651 Base-Backbone interact. energy: -1.159 local terms energy: -125.233871 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -484.211812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.211812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.471936 (E_RNA) where: Base-Base interactions energy: -351.756 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.400 local terms energy: -133.315930 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -376.894959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.894959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.330260 (E_RNA) where: Base-Base interactions energy: -285.494 where: short stacking energy: -109.387 Base-Backbone interact. energy: -0.390 local terms energy: -99.446619 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -319.788005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.788005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.552514 (E_RNA) where: Base-Base interactions energy: -240.655 where: short stacking energy: -98.366 Base-Backbone interact. energy: 2.683 local terms energy: -101.580302 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -585.614294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.614294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.798175 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.001 local terms energy: -165.439250 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -50.466 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -580.311262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593780 (E_RNA) where: Base-Base interactions energy: -417.466 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.002 local terms energy: -163.175993 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -534.611756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.611756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.092581 (E_RNA) where: Base-Base interactions energy: -384.086 where: short stacking energy: -135.993 Base-Backbone interact. energy: -1.041 local terms energy: -149.965085 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -41.322 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: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -531.746840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.746840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.186080 (E_RNA) where: Base-Base interactions energy: -389.160 where: short stacking energy: -144.260 Base-Backbone interact. energy: 0.142 local terms energy: -143.167755 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -44.253 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: 132 Temperature: 1.100000 Total energy: -499.521307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.521307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.756901 (E_RNA) where: Base-Base interactions energy: -356.364 where: short stacking energy: -133.629 Base-Backbone interact. energy: -0.837 local terms energy: -143.555288 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -39.568 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: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -494.809269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.809269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.336833 (E_RNA) where: Base-Base interactions energy: -359.337 where: short stacking energy: -138.286 Base-Backbone interact. energy: 1.101 local terms energy: -138.101010 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -501.068542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.068542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.012105 (E_RNA) where: Base-Base interactions energy: -366.358 where: short stacking energy: -131.291 Base-Backbone interact. energy: -1.130 local terms energy: -134.523964 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -477.700092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.700092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.589817 (E_RNA) where: Base-Base interactions energy: -348.229 where: short stacking energy: -123.474 Base-Backbone interact. energy: -0.051 local terms energy: -130.310001 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -382.778952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.778952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.292762 (E_RNA) where: Base-Base interactions energy: -286.311 where: short stacking energy: -112.757 Base-Backbone interact. energy: 0.688 local terms energy: -107.669616 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 10.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -319.755261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.755261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.803089 (E_RNA) where: Base-Base interactions energy: -246.017 where: short stacking energy: -87.404 Base-Backbone interact. energy: 2.489 local terms energy: -96.275133 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 20.048 (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: 133 Temperature: 0.900000 Total energy: -586.946503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071368 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.003 local terms energy: -165.018708 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -51.124 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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -580.929968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.929968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.318646 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.000 local terms energy: -167.436609 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -536.427279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.427279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.614971 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -141.760 Base-Backbone interact. energy: -0.579 local terms energy: -158.996525 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -41.811 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: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -520.817718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.817718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.421753 (E_RNA) where: Base-Base interactions energy: -386.986 where: short stacking energy: -139.163 Base-Backbone interact. energy: 2.852 local terms energy: -138.287790 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -540.521727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.521727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.964162 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.002 local terms energy: -149.804650 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -41.893 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: 133 Temperature: 1.150000 Total energy: -506.742606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.742606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.910008 (E_RNA) where: Base-Base interactions energy: -376.059 where: short stacking energy: -135.993 Base-Backbone interact. energy: 2.758 local terms energy: -133.609042 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -36.398 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: 133 Temperature: 1.200000 Total energy: -524.701647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.701647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.339082 (E_RNA) where: Base-Base interactions energy: -389.390 where: short stacking energy: -142.134 Base-Backbone interact. energy: -0.028 local terms energy: -135.920447 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -468.997489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.997489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.565383 (E_RNA) where: Base-Base interactions energy: -338.751 where: short stacking energy: -120.512 Base-Backbone interact. energy: 1.263 local terms energy: -133.077342 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -378.530288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.530288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.123968 (E_RNA) where: Base-Base interactions energy: -286.960 where: short stacking energy: -113.149 Base-Backbone interact. energy: -0.762 local terms energy: -102.401583 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 11.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -307.738296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.738296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.073989 (E_RNA) where: Base-Base interactions energy: -222.951 where: short stacking energy: -90.609 Base-Backbone interact. energy: 0.246 local terms energy: -101.369621 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 16.336 (S_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: 134 Temperature: 0.900000 Total energy: -586.599145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.914020 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.001 local terms energy: -160.538539 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.787 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: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -584.958639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.958639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.291963 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.001 local terms energy: -167.893068 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -50.507 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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -526.983114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.983114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.794889 (E_RNA) where: Base-Base interactions energy: -373.034 where: short stacking energy: -142.055 Base-Backbone interact. energy: -1.365 local terms energy: -153.395331 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -524.618744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.618744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.832355 (E_RNA) where: Base-Base interactions energy: -378.977 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.006 local terms energy: -145.848644 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -39.695 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -529.197462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.197462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949203 (E_RNA) where: Base-Base interactions energy: -391.349 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.016 local terms energy: -138.584040 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.752 (S_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: 134 Temperature: 1.150000 Total energy: -510.935952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.935952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.270242 (E_RNA) where: Base-Base interactions energy: -380.993 where: short stacking energy: -140.986 Base-Backbone interact. energy: 0.705 local terms energy: -130.982782 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -39.935 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -510.305003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.305003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.635787 (E_RNA) where: Base-Base interactions energy: -375.238 where: short stacking energy: -139.712 Base-Backbone interact. energy: 0.684 local terms energy: -136.082286 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -37.045 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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -451.571538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.571538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.855509 (E_RNA) where: Base-Base interactions energy: -329.849 where: short stacking energy: -131.615 Base-Backbone interact. energy: -1.363 local terms energy: -125.643992 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 5.284 (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: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -382.816007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.816007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.872499 (E_RNA) where: Base-Base interactions energy: -284.933 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.697 local terms energy: -111.242770 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 14.056 (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: 134 Temperature: 1.350000 Total energy: -291.661580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.661580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.233823 (E_RNA) where: Base-Base interactions energy: -211.363 where: short stacking energy: -85.463 Base-Backbone interact. energy: -3.041 local terms energy: -95.830125 where: bonds (distance) C4'-P energy: -6.552 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 18.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -589.695956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.948315 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.289 local terms energy: -163.972233 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -50.828 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: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -579.990420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.293487 (E_RNA) where: Base-Base interactions energy: -421.362 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.001 local terms energy: -158.930779 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.310 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: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -533.124314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.124314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.936726 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.928 local terms energy: -143.038885 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -543.744627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.134852 (E_RNA) where: Base-Base interactions energy: -398.075 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.019 local terms energy: -146.040976 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -42.387 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -520.241241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.547125 (E_RNA) where: Base-Base interactions energy: -377.412 where: short stacking energy: -141.531 Base-Backbone interact. energy: -1.197 local terms energy: -142.076476 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -508.991283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.991283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.841151 (E_RNA) where: Base-Base interactions energy: -368.959 where: short stacking energy: -137.967 Base-Backbone interact. energy: -0.329 local terms energy: -140.553074 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -500.908469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.908469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.617121 (E_RNA) where: Base-Base interactions energy: -373.293 where: short stacking energy: -134.007 Base-Backbone interact. energy: 6.818 local terms energy: -135.142640 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -37.049 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -422.160582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.160582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.086230 (E_RNA) where: Base-Base interactions energy: -322.213 where: short stacking energy: -116.182 Base-Backbone interact. energy: 3.748 local terms energy: -107.620772 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -370.134583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.134583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.496710 (E_RNA) where: Base-Base interactions energy: -282.042 where: short stacking energy: -109.715 Base-Backbone interact. energy: 3.717 local terms energy: -102.171576 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 10.362 (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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -297.356678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.356678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.163310 (E_RNA) where: Base-Base interactions energy: -218.912 where: short stacking energy: -80.586 Base-Backbone interact. energy: -1.156 local terms energy: -93.095375 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 15.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -587.549486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.549486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071185 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.000 local terms energy: -172.987799 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -52.719 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -583.063592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.063592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255154 (E_RNA) where: Base-Base interactions energy: -421.631 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.124 local terms energy: -161.500314 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -47.705 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -567.772050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.772050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138379 (E_RNA) where: Base-Base interactions energy: -413.861 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.001 local terms energy: -154.276380 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.276 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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -528.157353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.157353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.441108 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -144.019 Base-Backbone interact. energy: 1.292 local terms energy: -145.468428 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -43.188 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: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -519.802241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.802241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.224664 (E_RNA) where: Base-Base interactions energy: -370.488 where: short stacking energy: -135.148 Base-Backbone interact. energy: 1.111 local terms energy: -150.847857 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -38.188 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -512.740390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.740390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.986511 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.765 local terms energy: -122.923661 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -492.187354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.187354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.716393 (E_RNA) where: Base-Base interactions energy: -368.390 where: short stacking energy: -138.298 Base-Backbone interact. energy: 0.377 local terms energy: -124.703740 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -40.095 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: 136 Temperature: 1.250000 Total energy: -448.200315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.200315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.333713 (E_RNA) where: Base-Base interactions energy: -344.909 where: short stacking energy: -124.170 Base-Backbone interact. energy: 1.108 local terms energy: -105.533063 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -359.803501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.803501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.663295 (E_RNA) where: Base-Base interactions energy: -251.654 where: short stacking energy: -90.046 Base-Backbone interact. energy: -1.086 local terms energy: -118.923589 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 11.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -325.941964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.941964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.272573 (E_RNA) where: Base-Base interactions energy: -237.141 where: short stacking energy: -88.699 Base-Backbone interact. energy: -1.146 local terms energy: -96.985817 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -583.392350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.392350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.715567 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.000 local terms energy: -167.297662 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.878 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: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -571.808255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.517439 (E_RNA) where: Base-Base interactions energy: -406.225 where: short stacking energy: -154.406 Base-Backbone interact. energy: 0.762 local terms energy: -167.054123 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.539 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: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -564.933706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.933706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.000991 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.037 local terms energy: -151.473723 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -48.193 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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -517.272474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.272474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.355104 (E_RNA) where: Base-Base interactions energy: -373.671 where: short stacking energy: -141.252 Base-Backbone interact. energy: 3.895 local terms energy: -149.578680 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -522.313247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.586529 (E_RNA) where: Base-Base interactions energy: -391.295 where: short stacking energy: -139.130 Base-Backbone interact. energy: 5.911 local terms energy: -137.202844 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -40.400 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: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -509.481927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.481927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.726866 (E_RNA) where: Base-Base interactions energy: -378.502 where: short stacking energy: -133.623 Base-Backbone interact. energy: 3.572 local terms energy: -134.797264 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.521 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -498.369725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.369725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.647913 (E_RNA) where: Base-Base interactions energy: -357.240 where: short stacking energy: -136.682 Base-Backbone interact. energy: 0.289 local terms energy: -142.697104 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 1.278 (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: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -440.806239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.806239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.115705 (E_RNA) where: Base-Base interactions energy: -320.129 where: short stacking energy: -125.394 Base-Backbone interact. energy: 0.089 local terms energy: -125.868500 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -371.037344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.037344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.560031 (E_RNA) where: Base-Base interactions energy: -272.936 where: short stacking energy: -104.699 Base-Backbone interact. energy: -0.440 local terms energy: -110.183830 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -345.213279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.213279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.260849 (E_RNA) where: Base-Base interactions energy: -247.787 where: short stacking energy: -90.433 Base-Backbone interact. energy: -0.027 local terms energy: -110.446520 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 13.048 (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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -597.972400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.972400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.004483 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.001 local terms energy: -170.550893 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -52.013 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: 138 Temperature: 0.950000 Total energy: -574.399088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.399088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689708 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.045 local terms energy: -157.987427 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.940 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: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -563.289918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.289918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.654939 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.000 local terms energy: -154.715150 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.142 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -525.367168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.367168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.920659 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -142.434 Base-Backbone interact. energy: 1.361 local terms energy: -140.520999 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -41.552 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -508.617493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.617493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314535 (E_RNA) where: Base-Base interactions energy: -367.269 where: short stacking energy: -129.139 Base-Backbone interact. energy: 3.958 local terms energy: -146.003453 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -40.057 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -503.158565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.158565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.138247 (E_RNA) where: Base-Base interactions energy: -379.492 where: short stacking energy: -143.672 Base-Backbone interact. energy: -1.236 local terms energy: -123.409994 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -504.725991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.725991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.042560 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -139.950 Base-Backbone interact. energy: 3.225 local terms energy: -143.201479 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -457.390604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.390604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.662561 (E_RNA) where: Base-Base interactions energy: -326.968 where: short stacking energy: -115.828 Base-Backbone interact. energy: -0.613 local terms energy: -132.081396 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -340.081066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.081066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.920141 (E_RNA) where: Base-Base interactions energy: -251.640 where: short stacking energy: -91.706 Base-Backbone interact. energy: -0.356 local terms energy: -108.925039 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 20.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -361.146408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.146408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.353990 (E_RNA) where: Base-Base interactions energy: -252.982 where: short stacking energy: -101.339 Base-Backbone interact. energy: 3.168 local terms energy: -126.539934 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 15.208 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -579.824567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.093437 (E_RNA) where: Base-Base interactions energy: -419.531 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.018 local terms energy: -160.544219 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.099 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -576.375037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620532 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.008 local terms energy: -162.429531 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.170 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: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -561.274556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.417899 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -157.444 Base-Backbone interact. energy: 0.488 local terms energy: -155.325963 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.371 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: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -529.284918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.284918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.830855 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -148.693 Base-Backbone interact. energy: 0.478 local terms energy: -139.045018 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -39.272 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -513.453479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.453479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.624275 (E_RNA) where: Base-Base interactions energy: -379.394 where: short stacking energy: -137.438 Base-Backbone interact. energy: 0.635 local terms energy: -135.865047 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -502.236181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.236181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.909603 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -141.134 Base-Backbone interact. energy: -0.191 local terms energy: -127.105861 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -39.214 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -492.465532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.465532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.767824 (E_RNA) where: Base-Base interactions energy: -364.773 where: short stacking energy: -133.084 Base-Backbone interact. energy: 3.171 local terms energy: -133.165959 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -456.492993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.492993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.421117 (E_RNA) where: Base-Base interactions energy: -340.233 where: short stacking energy: -125.592 Base-Backbone interact. energy: -2.613 local terms energy: -117.575320 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -327.965075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.965075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.236241 (E_RNA) where: Base-Base interactions energy: -246.580 where: short stacking energy: -91.303 Base-Backbone interact. energy: -1.647 local terms energy: -97.009694 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 17.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -348.965794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.965794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.583105 (E_RNA) where: Base-Base interactions energy: -253.867 where: short stacking energy: -97.635 Base-Backbone interact. energy: 0.096 local terms energy: -112.812300 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 17.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -585.527701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.527701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.746441 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.042 local terms energy: -164.987839 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -47.680 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -578.711700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965342 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -159.984 Base-Backbone interact. energy: 0.839 local terms energy: -164.870482 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -49.975 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: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -570.346827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.346827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657635 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.005 local terms energy: -156.291732 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.875 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -519.156616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.156616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.678497 (E_RNA) where: Base-Base interactions energy: -388.337 where: short stacking energy: -142.129 Base-Backbone interact. energy: 0.819 local terms energy: -132.160762 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -39.046 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -513.999944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.999944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.019885 (E_RNA) where: Base-Base interactions energy: -366.206 where: short stacking energy: -139.815 Base-Backbone interact. energy: 1.713 local terms energy: -150.526496 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -508.690870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.690870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.064576 (E_RNA) where: Base-Base interactions energy: -365.307 where: short stacking energy: -132.613 Base-Backbone interact. energy: -0.230 local terms energy: -144.528092 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -487.098441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.098441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.695548 (E_RNA) where: Base-Base interactions energy: -352.004 where: short stacking energy: -125.769 Base-Backbone interact. energy: 0.427 local terms energy: -136.118090 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.597 (S_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: 140 Temperature: 1.250000 Total energy: -460.473823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.473823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.655257 (E_RNA) where: Base-Base interactions energy: -332.549 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.732 local terms energy: -129.374814 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 2.181 (S_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: 140 Temperature: 1.300000 Total energy: -340.938537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.938537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.592966 (E_RNA) where: Base-Base interactions energy: -253.854 where: short stacking energy: -91.538 Base-Backbone interact. energy: -0.583 local terms energy: -102.257753 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 15.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -340.424183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.424183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.448841 (E_RNA) where: Base-Base interactions energy: -258.258 where: short stacking energy: -97.462 Base-Backbone interact. energy: -0.184 local terms energy: -100.034379 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 18.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -594.974131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249503 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.000 local terms energy: -164.309755 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.796 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: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -579.366367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670677 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.002 local terms energy: -164.365193 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -51.474 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -568.627890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.627890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.961052 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.002 local terms energy: -162.711882 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -49.533 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -516.385007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.385007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.717895 (E_RNA) where: Base-Base interactions energy: -381.503 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.396 local terms energy: -134.818726 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -38.772 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -522.612069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.612069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.205154 (E_RNA) where: Base-Base interactions energy: -386.653 where: short stacking energy: -141.652 Base-Backbone interact. energy: 3.182 local terms energy: -139.734967 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -41.696 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: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -498.617811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.617811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.231989 (E_RNA) where: Base-Base interactions energy: -362.541 where: short stacking energy: -135.473 Base-Backbone interact. energy: 8.074 local terms energy: -146.765521 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 2.614 (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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -510.940578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.940578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.303424 (E_RNA) where: Base-Base interactions energy: -370.064 where: short stacking energy: -140.594 Base-Backbone interact. energy: 2.814 local terms energy: -145.053886 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -486.193195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.193195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.679491 (E_RNA) where: Base-Base interactions energy: -364.514 where: short stacking energy: -132.283 Base-Backbone interact. energy: 2.007 local terms energy: -125.171843 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -356.065666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.065666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.993293 (E_RNA) where: Base-Base interactions energy: -256.269 where: short stacking energy: -99.458 Base-Backbone interact. energy: -0.088 local terms energy: -117.848918 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 17.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -314.086516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.086516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.403758 (E_RNA) where: Base-Base interactions energy: -231.427 where: short stacking energy: -91.421 Base-Backbone interact. energy: 0.318 local terms energy: -94.294851 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 11.317 (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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -588.254590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.254590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.445714 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.001 local terms energy: -170.316897 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.968 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: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -579.449556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.449556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.043798 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -165.632590 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -575.555399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.555399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.848535 (E_RNA) where: Base-Base interactions energy: -413.465 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.001 local terms energy: -162.382374 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.705 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: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -526.905946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.905946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.229570 (E_RNA) where: Base-Base interactions energy: -380.792 where: short stacking energy: -139.760 Base-Backbone interact. energy: 1.184 local terms energy: -147.621472 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -38.097 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: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -517.934747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.934747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.084456 (E_RNA) where: Base-Base interactions energy: -375.009 where: short stacking energy: -138.127 Base-Backbone interact. energy: 0.784 local terms energy: -144.858982 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 1.150 (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: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -508.461294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.461294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.204594 (E_RNA) where: Base-Base interactions energy: -365.993 where: short stacking energy: -140.455 Base-Backbone interact. energy: 3.193 local terms energy: -146.404032 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -43.045 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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -505.793491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.793491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.041108 (E_RNA) where: Base-Base interactions energy: -364.613 where: short stacking energy: -136.650 Base-Backbone interact. energy: 1.813 local terms energy: -144.241185 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -492.156174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.156174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.967459 (E_RNA) where: Base-Base interactions energy: -356.237 where: short stacking energy: -132.566 Base-Backbone interact. energy: -1.198 local terms energy: -135.532636 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 0.811 (S_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: 142 Temperature: 1.300000 Total energy: -336.026456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.026456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.943447 (E_RNA) where: Base-Base interactions energy: -242.313 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.985 local terms energy: -110.645147 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 17.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -318.984636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.984636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.571786 (E_RNA) where: Base-Base interactions energy: -221.464 where: short stacking energy: -88.223 Base-Backbone interact. energy: -1.701 local terms energy: -113.407074 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 17.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -587.108729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.108729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.172126 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.002 local terms energy: -163.629474 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -52.127 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -583.352331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.689795 (E_RNA) where: Base-Base interactions energy: -418.973 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.123 local terms energy: -165.913413 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -566.396933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.396933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.501523 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.238 local terms energy: -152.877741 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -52.059 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -533.200305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.200305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.829671 (E_RNA) where: Base-Base interactions energy: -380.757 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.010 local terms energy: -153.062586 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -44.362 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: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -541.346942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.346942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.740184 (E_RNA) where: Base-Base interactions energy: -383.687 where: short stacking energy: -140.152 Base-Backbone interact. energy: -1.249 local terms energy: -156.804072 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -42.117 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: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -509.887359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.887359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.558664 (E_RNA) where: Base-Base interactions energy: -373.022 where: short stacking energy: -137.527 Base-Backbone interact. energy: 0.039 local terms energy: -137.575162 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -492.348282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.348282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.210865 (E_RNA) where: Base-Base interactions energy: -350.433 where: short stacking energy: -126.420 Base-Backbone interact. energy: -2.918 local terms energy: -139.860283 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.863 (S_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: 143 Temperature: 1.250000 Total energy: -485.269760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.269760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.799314 (E_RNA) where: Base-Base interactions energy: -367.812 where: short stacking energy: -137.050 Base-Backbone interact. energy: 2.707 local terms energy: -120.693678 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -37.091 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: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -339.592736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.592736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.536139 (E_RNA) where: Base-Base interactions energy: -236.247 where: short stacking energy: -102.086 Base-Backbone interact. energy: -1.319 local terms energy: -122.970419 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 20.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -337.601212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.601212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.094222 (E_RNA) where: Base-Base interactions energy: -251.081 where: short stacking energy: -84.061 Base-Backbone interact. energy: -1.312 local terms energy: -98.700921 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 13.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -590.960260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.960260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.995154 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.001 local terms energy: -166.487908 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -50.916 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -573.173958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.173958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.302001 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.001 local terms energy: -150.911010 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -568.517089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.517089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.715693 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.043 local terms energy: -158.351837 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -535.444301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.444301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.101393 (E_RNA) where: Base-Base interactions energy: -383.259 where: short stacking energy: -138.386 Base-Backbone interact. energy: 0.161 local terms energy: -153.004088 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -44.128 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -523.226189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.226189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.900053 (E_RNA) where: Base-Base interactions energy: -387.671 where: short stacking energy: -140.206 Base-Backbone interact. energy: 0.692 local terms energy: -137.117198 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -511.868678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.868678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.223413 (E_RNA) where: Base-Base interactions energy: -380.551 where: short stacking energy: -133.288 Base-Backbone interact. energy: 1.448 local terms energy: -134.119935 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -485.721334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.721334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.703897 (E_RNA) where: Base-Base interactions energy: -364.126 where: short stacking energy: -134.098 Base-Backbone interact. energy: -2.106 local terms energy: -121.471022 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -473.298830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.298830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.164892 (E_RNA) where: Base-Base interactions energy: -352.708 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.963 local terms energy: -120.494578 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -355.428627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.428627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.508839 (E_RNA) where: Base-Base interactions energy: -251.092 where: short stacking energy: -96.216 Base-Backbone interact. energy: -0.134 local terms energy: -118.282540 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 14.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -339.255915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.255915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.567501 (E_RNA) where: Base-Base interactions energy: -247.375 where: short stacking energy: -93.082 Base-Backbone interact. energy: -0.732 local terms energy: -99.460645 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 8.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -586.898311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.898311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031818 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.002 local terms energy: -162.220262 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -50.194 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: 145 Temperature: 0.950000 Total energy: -578.202387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.202387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270049 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.000 local terms energy: -158.897521 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -52.203 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: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -580.989793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.989793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247834 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.002 local terms energy: -155.691271 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.652 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: 145 Temperature: 1.050000 Total energy: -525.947705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.947705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.721968 (E_RNA) where: Base-Base interactions energy: -383.386 where: short stacking energy: -144.670 Base-Backbone interact. energy: 1.334 local terms energy: -144.968758 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -537.538586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.538586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.615157 (E_RNA) where: Base-Base interactions energy: -395.775 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.001 local terms energy: -141.839454 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -41.668 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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -503.159230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.159230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693648 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -134.749 Base-Backbone interact. energy: 3.295 local terms energy: -135.096571 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -38.571 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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -488.969656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.969656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.022003 (E_RNA) where: Base-Base interactions energy: -357.921 where: short stacking energy: -123.282 Base-Backbone interact. energy: 0.139 local terms energy: -134.239836 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 3.052 (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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -460.657047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.657047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.566801 (E_RNA) where: Base-Base interactions energy: -344.788 where: short stacking energy: -131.576 Base-Backbone interact. energy: -0.384 local terms energy: -118.394845 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -354.930344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.930344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.626352 (E_RNA) where: Base-Base interactions energy: -257.486 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.313 local terms energy: -106.827391 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 9.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -348.853175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.853175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.604915 (E_RNA) where: Base-Base interactions energy: -271.965 where: short stacking energy: -103.412 Base-Backbone interact. energy: 3.676 local terms energy: -91.315237 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 10.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -589.099259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.242475 (E_RNA) where: Base-Base interactions energy: -420.884 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.001 local terms energy: -168.357373 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -51.588 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: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -576.378575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.378575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659324 (E_RNA) where: Base-Base interactions energy: -421.858 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.041 local terms energy: -154.760046 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.291 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: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -571.439257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.439257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782790 (E_RNA) where: Base-Base interactions energy: -409.797 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.000 local terms energy: -161.984942 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.819 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: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -519.476983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.476983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.211529 (E_RNA) where: Base-Base interactions energy: -384.674 where: short stacking energy: -135.322 Base-Backbone interact. energy: -0.570 local terms energy: -135.514917 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -517.750530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.750530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.631012 (E_RNA) where: Base-Base interactions energy: -376.404 where: short stacking energy: -143.131 Base-Backbone interact. energy: -1.770 local terms energy: -141.456929 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -528.607018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.607018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092769 (E_RNA) where: Base-Base interactions energy: -384.245 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.058 local terms energy: -144.790074 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -43.540 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: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -490.818962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.818962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.214938 (E_RNA) where: Base-Base interactions energy: -363.816 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.874 local terms energy: -129.524176 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -457.312163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.312163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.389185 (E_RNA) where: Base-Base interactions energy: -333.694 where: short stacking energy: -122.567 Base-Backbone interact. energy: 0.179 local terms energy: -124.874464 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 1.077 (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: 146 Temperature: 1.300000 Total energy: -360.778393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.778393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.601101 (E_RNA) where: Base-Base interactions energy: -261.671 where: short stacking energy: -98.216 Base-Backbone interact. energy: -0.586 local terms energy: -109.343709 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -347.974576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.974576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.584233 (E_RNA) where: Base-Base interactions energy: -266.489 where: short stacking energy: -96.899 Base-Backbone interact. energy: -0.588 local terms energy: -93.506566 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 12.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -592.917375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.917375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.112062 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.005 local terms energy: -172.302217 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -51.018 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: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -579.706429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.897018 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.003 local terms energy: -169.658375 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -51.050 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -579.875080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.875080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250375 (E_RNA) where: Base-Base interactions energy: -414.078 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.157 local terms energy: -166.447059 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -502.674030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.674030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.864098 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -134.988 Base-Backbone interact. energy: 1.328 local terms energy: -132.227995 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -37.120 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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -512.846898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.846898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.854463 (E_RNA) where: Base-Base interactions energy: -378.968 where: short stacking energy: -139.846 Base-Backbone interact. energy: 0.038 local terms energy: -134.923793 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -490.936141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.936141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.215905 (E_RNA) where: Base-Base interactions energy: -365.129 where: short stacking energy: -125.577 Base-Backbone interact. energy: -0.486 local terms energy: -127.600940 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -515.946635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.946635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.726948 (E_RNA) where: Base-Base interactions energy: -384.925 where: short stacking energy: -139.572 Base-Backbone interact. energy: -0.068 local terms energy: -131.733913 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -43.704 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: 147 Temperature: 1.250000 Total energy: -446.978240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.978240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.820208 (E_RNA) where: Base-Base interactions energy: -320.530 where: short stacking energy: -115.608 Base-Backbone interact. energy: -0.333 local terms energy: -130.957142 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -386.516981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.516981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.385262 (E_RNA) where: Base-Base interactions energy: -276.210 where: short stacking energy: -103.566 Base-Backbone interact. energy: -1.498 local terms energy: -117.676402 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 8.868 (S_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: 147 Temperature: 1.350000 Total energy: -367.964230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.964230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.342582 (E_RNA) where: Base-Base interactions energy: -258.799 where: short stacking energy: -101.027 Base-Backbone interact. energy: -0.291 local terms energy: -121.252906 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 12.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -595.144376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.144376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.189740 (E_RNA) where: Base-Base interactions energy: -418.215 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.000 local terms energy: -176.973920 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -52.557 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: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -580.240209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.240209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.441024 (E_RNA) where: Base-Base interactions energy: -412.985 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.000 local terms energy: -169.115901 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -575.296791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.296791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594692 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.002 local terms energy: -165.319854 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.054 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: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -513.713084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.713084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.208700 (E_RNA) where: Base-Base interactions energy: -376.185 where: short stacking energy: -140.765 Base-Backbone interact. energy: 2.073 local terms energy: -140.096849 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -36.843 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -509.998575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.998575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.430696 (E_RNA) where: Base-Base interactions energy: -384.525 where: short stacking energy: -140.149 Base-Backbone interact. energy: 3.791 local terms energy: -130.696762 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 1.432 (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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -504.006541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.006541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.550600 (E_RNA) where: Base-Base interactions energy: -372.327 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.019 local terms energy: -133.204511 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -518.145044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.145044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.737387 (E_RNA) where: Base-Base interactions energy: -372.725 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.012 local terms energy: -145.999893 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -41.531 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: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -443.732193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.732193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.006106 (E_RNA) where: Base-Base interactions energy: -324.755 where: short stacking energy: -116.760 Base-Backbone interact. energy: -0.303 local terms energy: -124.947303 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -367.250878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.250878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.932623 (E_RNA) where: Base-Base interactions energy: -281.593 where: short stacking energy: -97.082 Base-Backbone interact. energy: 0.789 local terms energy: -100.128598 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 13.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -415.258691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.258691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.811673 (E_RNA) where: Base-Base interactions energy: -316.707 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.533 local terms energy: -105.572077 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -585.402971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.402971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.855560 (E_RNA) where: Base-Base interactions energy: -421.104 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.001 local terms energy: -164.750317 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -51.457 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: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -576.168700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.168700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685918 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.001 local terms energy: -159.763560 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -563.534262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.534262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.786812 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.001 local terms energy: -153.275989 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.549 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: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -523.366417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.366417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.075659 (E_RNA) where: Base-Base interactions energy: -375.963 where: short stacking energy: -137.261 Base-Backbone interact. energy: -0.604 local terms energy: -147.507978 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -37.908 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: 149 Temperature: 1.100000 Total energy: -522.075771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.075771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.459823 (E_RNA) where: Base-Base interactions energy: -382.585 where: short stacking energy: -134.983 Base-Backbone interact. energy: -0.009 local terms energy: -139.864995 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -37.902 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: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -539.717205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.717205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.923952 (E_RNA) where: Base-Base interactions energy: -382.644 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.118 local terms energy: -157.162456 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -43.378 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: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -474.004206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.004206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.361499 (E_RNA) where: Base-Base interactions energy: -357.762 where: short stacking energy: -124.947 Base-Backbone interact. energy: 3.638 local terms energy: -120.237316 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -39.830 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -443.071280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.071280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.007138 (E_RNA) where: Base-Base interactions energy: -310.264 where: short stacking energy: -110.666 Base-Backbone interact. energy: 0.299 local terms energy: -135.041891 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -402.531543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.531543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.192613 (E_RNA) where: Base-Base interactions energy: -292.029 where: short stacking energy: -106.190 Base-Backbone interact. energy: -0.466 local terms energy: -115.036970 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -408.122682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.122682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.677625 (E_RNA) where: Base-Base interactions energy: -293.892 where: short stacking energy: -101.662 Base-Backbone interact. energy: -0.801 local terms energy: -117.984420 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 4.555 (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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -583.116446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.116446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.353846 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.006 local terms energy: -167.399520 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -51.060 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -584.187254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476877 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.013 local terms energy: -162.527335 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -51.880 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: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -568.950199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.950199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377221 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.001 local terms energy: -155.686719 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.401 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: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -527.310102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.310102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.677433 (E_RNA) where: Base-Base interactions energy: -383.245 where: short stacking energy: -143.851 Base-Backbone interact. energy: 0.252 local terms energy: -144.684314 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -38.727 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: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -533.880145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.880145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.592889 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.631 local terms energy: -141.103139 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -44.957 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: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -505.494989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.494989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.623657 (E_RNA) where: Base-Base interactions energy: -362.652 where: short stacking energy: -129.170 Base-Backbone interact. energy: 0.847 local terms energy: -144.818849 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 1.129 (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: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -496.497238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.497238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.877202 (E_RNA) where: Base-Base interactions energy: -359.692 where: short stacking energy: -132.152 Base-Backbone interact. energy: 0.706 local terms energy: -139.078702 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -464.487634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.487634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.436165 (E_RNA) where: Base-Base interactions energy: -339.895 where: short stacking energy: -121.309 Base-Backbone interact. energy: 0.887 local terms energy: -126.428573 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -37.719 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: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -428.242573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.242573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.025466 (E_RNA) where: Base-Base interactions energy: -318.313 where: short stacking energy: -121.678 Base-Backbone interact. energy: 1.214 local terms energy: -118.926210 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 7.783 (S_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: 150 Temperature: 1.350000 Total energy: -407.926004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.926004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.290175 (E_RNA) where: Base-Base interactions energy: -298.277 where: short stacking energy: -103.392 Base-Backbone interact. energy: 5.941 local terms energy: -121.057485 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -589.925610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.925610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.996544 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.000 local terms energy: -163.485046 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -50.619 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: 151 Temperature: 0.950000 Total energy: -585.105908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.105908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135162 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.001 local terms energy: -171.340026 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -51.916 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -580.098088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.098088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506691 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.240 local terms energy: -165.008307 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -51.841 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -536.099178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.099178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.571379 (E_RNA) where: Base-Base interactions energy: -394.347 where: short stacking energy: -148.566 Base-Backbone interact. energy: 0.301 local terms energy: -142.526075 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -41.048 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: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -509.833340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.833340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.559450 (E_RNA) where: Base-Base interactions energy: -377.271 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.307 local terms energy: -132.981342 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -521.621425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.621425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.944568 (E_RNA) where: Base-Base interactions energy: -375.975 where: short stacking energy: -133.702 Base-Backbone interact. energy: 1.921 local terms energy: -147.890189 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -39.755 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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -499.226048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.226048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.275990 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -133.022 Base-Backbone interact. energy: 1.223 local terms energy: -138.353112 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 1.050 (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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -424.600050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.600050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.588693 (E_RNA) where: Base-Base interactions energy: -317.233 where: short stacking energy: -124.068 Base-Backbone interact. energy: 2.833 local terms energy: -116.189214 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -464.683864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.683864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.659862 (E_RNA) where: Base-Base interactions energy: -343.604 where: short stacking energy: -127.526 Base-Backbone interact. energy: 0.248 local terms energy: -123.303548 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 1.976 (S_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: 151 Temperature: 1.350000 Total energy: -397.948577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.948577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.361153 (E_RNA) where: Base-Base interactions energy: -290.887 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.592 local terms energy: -114.303956 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -583.404150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.404150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.787257 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.000 local terms energy: -156.268209 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.983 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: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -581.477477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.477477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669254 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.043 local terms energy: -160.889477 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -47.179 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -580.665959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.665959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.041895 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.002 local terms energy: -170.146245 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.264 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: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -542.028899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.028899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.280308 (E_RNA) where: Base-Base interactions energy: -390.434 where: short stacking energy: -145.373 Base-Backbone interact. energy: -0.259 local terms energy: -151.587609 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -43.500 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: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -529.279883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.279883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.671253 (E_RNA) where: Base-Base interactions energy: -386.438 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.438 local terms energy: -142.795103 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -41.022 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: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -503.035880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.035880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.590172 (E_RNA) where: Base-Base interactions energy: -366.083 where: short stacking energy: -122.329 Base-Backbone interact. energy: -1.041 local terms energy: -138.465876 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -481.439488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.439488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.968887 (E_RNA) where: Base-Base interactions energy: -345.673 where: short stacking energy: -133.915 Base-Backbone interact. energy: -0.877 local terms energy: -137.418356 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -36.830 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: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -433.166911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.166911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.006892 (E_RNA) where: Base-Base interactions energy: -308.219 where: short stacking energy: -111.292 Base-Backbone interact. energy: -0.536 local terms energy: -132.252271 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -424.781510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.781510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.050590 (E_RNA) where: Base-Base interactions energy: -318.635 where: short stacking energy: -110.897 Base-Backbone interact. energy: 0.144 local terms energy: -112.558997 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -446.250604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.250604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.044249 (E_RNA) where: Base-Base interactions energy: -332.208 where: short stacking energy: -120.243 Base-Backbone interact. energy: -1.243 local terms energy: -114.593008 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -588.393559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.393559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.532841 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.004 local terms energy: -167.870339 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -583.780296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.780296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.128685 (E_RNA) where: Base-Base interactions energy: -415.991 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.003 local terms energy: -168.134708 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.696 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -575.592970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.822664 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.000 local terms energy: -164.807744 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -540.780744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.780744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.420981 (E_RNA) where: Base-Base interactions energy: -397.864 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.447 local terms energy: -144.033773 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -517.495007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.495007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.988700 (E_RNA) where: Base-Base interactions energy: -372.572 where: short stacking energy: -135.859 Base-Backbone interact. energy: 1.286 local terms energy: -146.703123 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -505.972964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.972964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.588550 (E_RNA) where: Base-Base interactions energy: -368.426 where: short stacking energy: -133.198 Base-Backbone interact. energy: 0.606 local terms energy: -138.768461 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -40.192 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: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -482.264866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.264866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.309767 (E_RNA) where: Base-Base interactions energy: -364.718 where: short stacking energy: -130.139 Base-Backbone interact. energy: 4.348 local terms energy: -124.939778 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 3.045 (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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -460.459685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.459685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.225787 (E_RNA) where: Base-Base interactions energy: -347.908 where: short stacking energy: -128.109 Base-Backbone interact. energy: -0.355 local terms energy: -113.962916 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -426.018976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.018976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.711653 (E_RNA) where: Base-Base interactions energy: -296.546 where: short stacking energy: -106.935 Base-Backbone interact. energy: -0.205 local terms energy: -138.809935 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -457.024446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.024446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.276615 (E_RNA) where: Base-Base interactions energy: -329.711 where: short stacking energy: -118.421 Base-Backbone interact. energy: 1.758 local terms energy: -130.324152 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -37.519 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: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -582.098508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.098508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154673 (E_RNA) where: Base-Base interactions energy: -418.647 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.281 local terms energy: -163.226405 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.779 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -578.304258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.304258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.420635 (E_RNA) where: Base-Base interactions energy: -424.010 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.002 local terms energy: -154.408931 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.978 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: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -544.739931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.739931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.044014 (E_RNA) where: Base-Base interactions energy: -391.951 where: short stacking energy: -144.054 Base-Backbone interact. energy: 0.036 local terms energy: -153.129108 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -43.313 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -570.597336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.597336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867193 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.731 local terms energy: -163.577507 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -51.592 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: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -522.961413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.961413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.737644 (E_RNA) where: Base-Base interactions energy: -383.693 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.347 local terms energy: -140.175712 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -528.121682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.121682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.997333 (E_RNA) where: Base-Base interactions energy: -390.043 where: short stacking energy: -141.641 Base-Backbone interact. energy: 3.913 local terms energy: -142.867378 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -474.005334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.005334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.424574 (E_RNA) where: Base-Base interactions energy: -357.100 where: short stacking energy: -119.026 Base-Backbone interact. energy: 1.176 local terms energy: -119.500829 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 1.419 (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: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -486.604017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.604017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.159444 (E_RNA) where: Base-Base interactions energy: -362.013 where: short stacking energy: -132.132 Base-Backbone interact. energy: -0.864 local terms energy: -124.282557 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -31.849 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -486.935157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.935157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.811100 (E_RNA) where: Base-Base interactions energy: -368.895 where: short stacking energy: -134.376 Base-Backbone interact. energy: -0.962 local terms energy: -117.953595 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -411.018152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.018152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.131116 (E_RNA) where: Base-Base interactions energy: -295.370 where: short stacking energy: -107.463 Base-Backbone interact. energy: -0.739 local terms energy: -120.675288 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -588.511858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.856242 (E_RNA) where: Base-Base interactions energy: -413.129 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.002 local terms energy: -175.725364 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -51.130 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: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -578.195082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.195082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.341270 (E_RNA) where: Base-Base interactions energy: -419.535 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.009 local terms energy: -158.797152 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.558 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -550.213094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.213094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.469140 (E_RNA) where: Base-Base interactions energy: -409.152 where: short stacking energy: -148.467 Base-Backbone interact. energy: 3.458 local terms energy: -144.774960 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -44.249 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: 155 Temperature: 1.050000 Total energy: -564.483242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.483242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774005 (E_RNA) where: Base-Base interactions energy: -393.680 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.002 local terms energy: -171.324472 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -514.475851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.475851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.679342 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -131.952 Base-Backbone interact. energy: 0.249 local terms energy: -140.685570 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -503.906578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.906578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.949977 (E_RNA) where: Base-Base interactions energy: -365.808 where: short stacking energy: -134.900 Base-Backbone interact. energy: 1.243 local terms energy: -140.384367 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -37.956 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: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -443.725643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.725643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.393170 (E_RNA) where: Base-Base interactions energy: -328.002 where: short stacking energy: -119.565 Base-Backbone interact. energy: 1.050 local terms energy: -119.440587 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -497.697474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.697474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.302306 (E_RNA) where: Base-Base interactions energy: -361.745 where: short stacking energy: -130.245 Base-Backbone interact. energy: 3.938 local terms energy: -140.494543 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -40.638 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -441.286043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.286043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.200554 (E_RNA) where: Base-Base interactions energy: -325.549 where: short stacking energy: -114.286 Base-Backbone interact. energy: 2.493 local terms energy: -125.144159 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -414.725821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.725821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.505660 (E_RNA) where: Base-Base interactions energy: -307.477 where: short stacking energy: -117.796 Base-Backbone interact. energy: -1.022 local terms energy: -119.740513 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -579.975204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.975204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.335478 (E_RNA) where: Base-Base interactions energy: -414.695 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.002 local terms energy: -165.638429 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -50.558 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -579.821285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.821285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.000063 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.001 local terms energy: -164.039329 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -577.808240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401401 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.003 local terms energy: -163.926975 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.771 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: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -550.393561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.393561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.065326 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -149.452 Base-Backbone interact. energy: 0.743 local terms energy: -151.063441 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -41.138 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: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -521.977007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.977007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.142522 (E_RNA) where: Base-Base interactions energy: -371.216 where: short stacking energy: -137.727 Base-Backbone interact. energy: 1.035 local terms energy: -152.961926 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -503.097342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.097342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.174334 (E_RNA) where: Base-Base interactions energy: -371.572 where: short stacking energy: -134.260 Base-Backbone interact. energy: 0.168 local terms energy: -132.770226 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.077 (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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -495.172832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.172832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.992310 (E_RNA) where: Base-Base interactions energy: -368.120 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.175 local terms energy: -131.697037 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 4.819 (S_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: 156 Temperature: 1.250000 Total energy: -449.216299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.216299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.419162 (E_RNA) where: Base-Base interactions energy: -327.541 where: short stacking energy: -114.173 Base-Backbone interact. energy: -0.082 local terms energy: -123.796121 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 2.203 (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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -437.216516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.216516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.937055 (E_RNA) where: Base-Base interactions energy: -312.436 where: short stacking energy: -118.147 Base-Backbone interact. energy: -0.504 local terms energy: -135.098371 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -426.923683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.923683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.113844 (E_RNA) where: Base-Base interactions energy: -311.265 where: short stacking energy: -128.004 Base-Backbone interact. energy: -0.982 local terms energy: -118.866352 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -575.306771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480641 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.000 local terms energy: -153.738398 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.051 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: 157 Temperature: 0.950000 Total energy: -578.189158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.189158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.445644 (E_RNA) where: Base-Base interactions energy: -419.928 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.001 local terms energy: -158.515708 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -52.301 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -572.960617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136702 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -160.104 Base-Backbone interact. energy: 0.138 local terms energy: -158.509891 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.653 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -529.877357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.877357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.024842 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -142.964 Base-Backbone interact. energy: 3.565 local terms energy: -148.151359 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -38.822 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: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -538.190418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.190418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.456226 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -145.341 Base-Backbone interact. energy: 4.904 local terms energy: -157.188455 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -44.910 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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -517.197705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.197705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.065657 (E_RNA) where: Base-Base interactions energy: -375.328 where: short stacking energy: -139.826 Base-Backbone interact. energy: 0.198 local terms energy: -142.935696 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -41.517 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -506.600572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.600572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.203280 (E_RNA) where: Base-Base interactions energy: -373.754 where: short stacking energy: -135.184 Base-Backbone interact. energy: -0.814 local terms energy: -135.635308 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 3.603 (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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -462.917365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.917365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.430056 (E_RNA) where: Base-Base interactions energy: -344.604 where: short stacking energy: -123.863 Base-Backbone interact. energy: -0.379 local terms energy: -118.446898 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -32.895 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: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -436.540412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.540412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.484200 (E_RNA) where: Base-Base interactions energy: -321.074 where: short stacking energy: -112.021 Base-Backbone interact. energy: -0.396 local terms energy: -119.235109 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -405.818599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.818599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.944651 (E_RNA) where: Base-Base interactions energy: -298.113 where: short stacking energy: -117.669 Base-Backbone interact. energy: 0.530 local terms energy: -118.362014 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 10.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -581.759976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.759976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889791 (E_RNA) where: Base-Base interactions energy: -419.889 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.004 local terms energy: -161.995972 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -47.263 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -571.706262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.183704 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.010 local terms energy: -158.294600 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.617 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: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -567.811895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139826 (E_RNA) where: Base-Base interactions energy: -403.016 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.002 local terms energy: -165.594977 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -534.509346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.509346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.946908 (E_RNA) where: Base-Base interactions energy: -387.096 where: short stacking energy: -144.512 Base-Backbone interact. energy: 2.663 local terms energy: -150.514526 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -42.161 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -535.416766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.416766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.651335 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -147.814 Base-Backbone interact. energy: -0.049 local terms energy: -138.264621 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -509.455743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.455743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.832256 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -135.796 Base-Backbone interact. energy: 1.503 local terms energy: -133.535810 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -457.354586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.354586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.542926 (E_RNA) where: Base-Base interactions energy: -342.899 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.769 local terms energy: -115.875177 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 2.188 (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: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -491.335409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.335409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.734947 (E_RNA) where: Base-Base interactions energy: -363.361 where: short stacking energy: -134.670 Base-Backbone interact. energy: 1.472 local terms energy: -130.845902 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -441.651621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.651621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.219739 (E_RNA) where: Base-Base interactions energy: -328.744 where: short stacking energy: -128.366 Base-Backbone interact. energy: -0.817 local terms energy: -123.658297 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 11.568 (S_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: 158 Temperature: 1.350000 Total energy: -426.282802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.282802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.383547 (E_RNA) where: Base-Base interactions energy: -327.279 where: short stacking energy: -122.905 Base-Backbone interact. energy: 1.665 local terms energy: -104.717163 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -585.115058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.115058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274325 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.001 local terms energy: -157.531810 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -51.326 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -573.331387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.331387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.495177 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.000 local terms energy: -151.232885 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -51.761 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: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -573.700916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.700916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889043 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.043 local terms energy: -158.118165 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -50.187 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -539.166544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.166544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.367295 (E_RNA) where: Base-Base interactions energy: -382.083 where: short stacking energy: -144.873 Base-Backbone interact. energy: -0.238 local terms energy: -157.046805 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -42.414 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: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -531.242323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.242323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.773582 (E_RNA) where: Base-Base interactions energy: -389.973 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.669 local terms energy: -141.170782 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -503.602618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.602618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.492326 (E_RNA) where: Base-Base interactions energy: -363.929 where: short stacking energy: -134.731 Base-Backbone interact. energy: 0.590 local terms energy: -141.152840 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -460.842909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.842909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.091615 (E_RNA) where: Base-Base interactions energy: -338.727 where: short stacking energy: -121.905 Base-Backbone interact. energy: 5.621 local terms energy: -128.985990 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -503.084624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.904134 (E_RNA) where: Base-Base interactions energy: -375.034 where: short stacking energy: -133.966 Base-Backbone interact. energy: 0.951 local terms energy: -129.821145 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -438.099386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.099386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.046967 (E_RNA) where: Base-Base interactions energy: -324.155 where: short stacking energy: -127.449 Base-Backbone interact. energy: -1.251 local terms energy: -122.640650 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -400.363216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.363216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.119576 (E_RNA) where: Base-Base interactions energy: -289.597 where: short stacking energy: -99.050 Base-Backbone interact. energy: -0.367 local terms energy: -123.741111 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 12.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -587.872231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.254042 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.001 local terms energy: -169.223204 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -51.442 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: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -572.270472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.362051 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.000 local terms energy: -159.010170 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.825 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: 160 Temperature: 1.000000 Total energy: -573.058705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.058705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.221301 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.001 local terms energy: -159.931725 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.837 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: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -550.414965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.414965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.087370 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -148.925 Base-Backbone interact. energy: 0.694 local terms energy: -150.555893 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -45.197 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -504.057006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.057006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.258760 (E_RNA) where: Base-Base interactions energy: -362.390 where: short stacking energy: -130.626 Base-Backbone interact. energy: 0.006 local terms energy: -142.875230 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 1.202 (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: 160 Temperature: 1.150000 Total energy: -502.567598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.567598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.828059 (E_RNA) where: Base-Base interactions energy: -361.153 where: short stacking energy: -128.126 Base-Backbone interact. energy: -0.256 local terms energy: -142.418655 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -499.263387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.263387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.963050 (E_RNA) where: Base-Base interactions energy: -371.805 where: short stacking energy: -141.803 Base-Backbone interact. energy: 0.441 local terms energy: -128.599096 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -38.670 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: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -467.498764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.498764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.648381 (E_RNA) where: Base-Base interactions energy: -341.759 where: short stacking energy: -125.992 Base-Backbone interact. energy: -0.362 local terms energy: -127.528119 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -441.443034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.443034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.314477 (E_RNA) where: Base-Base interactions energy: -335.403 where: short stacking energy: -126.983 Base-Backbone interact. energy: 0.548 local terms energy: -116.459061 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -412.195026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.195026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.122157 (E_RNA) where: Base-Base interactions energy: -304.533 where: short stacking energy: -104.161 Base-Backbone interact. energy: -0.278 local terms energy: -109.310466 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -584.617134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.617134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788658 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.001 local terms energy: -164.594271 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -51.760 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: 161 Temperature: 0.950000 Total energy: -582.376123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837123 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.001 local terms energy: -162.323138 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.593 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: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -568.203494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.203494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651336 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -155.656 Base-Backbone interact. energy: 0.121 local terms energy: -155.662636 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -549.253369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.253369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.694252 (E_RNA) where: Base-Base interactions energy: -394.855 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.258 local terms energy: -154.581586 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -46.695 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: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -521.281433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.281433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.852511 (E_RNA) where: Base-Base interactions energy: -378.484 where: short stacking energy: -133.648 Base-Backbone interact. energy: -1.387 local terms energy: -143.981719 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -505.595199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.595199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.653206 (E_RNA) where: Base-Base interactions energy: -378.955 where: short stacking energy: -138.152 Base-Backbone interact. energy: 1.713 local terms energy: -129.411962 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -475.962656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.962656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.515112 (E_RNA) where: Base-Base interactions energy: -357.561 where: short stacking energy: -129.561 Base-Backbone interact. energy: 0.204 local terms energy: -121.158115 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -459.176793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.176793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.948192 (E_RNA) where: Base-Base interactions energy: -335.764 where: short stacking energy: -123.596 Base-Backbone interact. energy: -0.317 local terms energy: -128.867383 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -436.493253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.493253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.334036 (E_RNA) where: Base-Base interactions energy: -326.364 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.768 local terms energy: -117.202418 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 7.841 (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: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -431.702713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.702713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.904793 (E_RNA) where: Base-Base interactions energy: -316.406 where: short stacking energy: -108.934 Base-Backbone interact. energy: -2.165 local terms energy: -121.180114 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -586.602292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.602292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726544 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.122 local terms energy: -164.345030 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -50.101 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: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -579.780583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.780583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.877294 (E_RNA) where: Base-Base interactions energy: -417.129 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.003 local terms energy: -162.745850 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -51.514 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: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -547.561739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.561739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.012944 (E_RNA) where: Base-Base interactions energy: -401.734 where: short stacking energy: -145.233 Base-Backbone interact. energy: -0.355 local terms energy: -145.924099 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -44.102 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: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -565.849336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.849336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.491816 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.240 local terms energy: -165.152865 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -51.766 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: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -510.003547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.003547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.364023 (E_RNA) where: Base-Base interactions energy: -374.365 where: short stacking energy: -134.392 Base-Backbone interact. energy: 0.941 local terms energy: -137.940013 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 1.360 (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: 162 Temperature: 1.150000 Total energy: -491.574296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.574296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.591423 (E_RNA) where: Base-Base interactions energy: -361.991 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.136 local terms energy: -132.544810 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -498.855431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.855431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.869947 (E_RNA) where: Base-Base interactions energy: -367.327 where: short stacking energy: -133.682 Base-Backbone interact. energy: -0.507 local terms energy: -132.036020 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -39.718 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -455.098029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.098029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.851894 (E_RNA) where: Base-Base interactions energy: -331.345 where: short stacking energy: -126.972 Base-Backbone interact. energy: -0.176 local terms energy: -126.331725 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -431.944470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.944470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.310163 (E_RNA) where: Base-Base interactions energy: -325.509 where: short stacking energy: -124.703 Base-Backbone interact. energy: -0.551 local terms energy: -115.436930 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -404.428820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.428820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.342206 (E_RNA) where: Base-Base interactions energy: -292.413 where: short stacking energy: -100.929 Base-Backbone interact. energy: 3.901 local terms energy: -120.829907 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -586.614623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.614623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.113361 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.041 local terms energy: -170.630642 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -50.237 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: 163 Temperature: 0.950000 Total energy: -576.405149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.405149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.708383 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.001 local terms energy: -159.378528 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -545.753197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.753197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.278016 (E_RNA) where: Base-Base interactions energy: -385.325 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.260 local terms energy: -160.693004 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -44.260 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -569.189415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.189415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.728443 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.001 local terms energy: -160.207984 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.350 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: 163 Temperature: 1.100000 Total energy: -521.159898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.159898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.615224 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -139.020 Base-Backbone interact. energy: 3.392 local terms energy: -141.625853 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -512.507312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.507312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.239681 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.091 local terms energy: -146.783732 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -480.353389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.353389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.907363 (E_RNA) where: Base-Base interactions energy: -337.864 where: short stacking energy: -128.460 Base-Backbone interact. energy: 0.512 local terms energy: -145.555574 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -451.783027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.783027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.616396 (E_RNA) where: Base-Base interactions energy: -333.908 where: short stacking energy: -125.854 Base-Backbone interact. energy: 0.596 local terms energy: -128.303629 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -453.386145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.386145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.267224 (E_RNA) where: Base-Base interactions energy: -327.264 where: short stacking energy: -123.653 Base-Backbone interact. energy: 1.962 local terms energy: -131.965709 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -421.422831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.422831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.796241 (E_RNA) where: Base-Base interactions energy: -307.808 where: short stacking energy: -107.773 Base-Backbone interact. energy: 6.158 local terms energy: -121.146456 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -587.363673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420722 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.001 local terms energy: -171.830458 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -580.923308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.923308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.106397 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.003 local terms energy: -164.869574 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -48.659 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: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -567.318171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.318171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.436042 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.166 local terms energy: -153.531135 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -49.184 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: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -537.263128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.263128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.745674 (E_RNA) where: Base-Base interactions energy: -391.141 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.696 local terms energy: -145.909213 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -44.766 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: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -503.111160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.111160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.349865 (E_RNA) where: Base-Base interactions energy: -371.008 where: short stacking energy: -133.150 Base-Backbone interact. energy: 1.829 local terms energy: -135.050842 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -508.934569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.934569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.237591 (E_RNA) where: Base-Base interactions energy: -378.389 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.231 local terms energy: -131.617903 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -486.776169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.776169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.695509 (E_RNA) where: Base-Base interactions energy: -363.297 where: short stacking energy: -136.143 Base-Backbone interact. energy: -1.340 local terms energy: -123.058005 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -443.742609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.742609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.065785 (E_RNA) where: Base-Base interactions energy: -337.222 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.831 local terms energy: -110.012743 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -461.633598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.633598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.902703 (E_RNA) where: Base-Base interactions energy: -335.998 where: short stacking energy: -126.285 Base-Backbone interact. energy: 0.863 local terms energy: -127.767260 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -422.866348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.866348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.266657 (E_RNA) where: Base-Base interactions energy: -312.125 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.247 local terms energy: -117.629942 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -586.160182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302648 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.000 local terms energy: -172.630817 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.244 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: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -578.739177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.796917 (E_RNA) where: Base-Base interactions energy: -414.329 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.078 local terms energy: -164.390253 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -50.032 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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -571.231081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.231081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.464932 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.006 local terms energy: -157.415048 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.410 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: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -544.187121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.187121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606432 (E_RNA) where: Base-Base interactions energy: -398.064 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.018 local terms energy: -146.524661 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -42.555 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: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -514.178348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.178348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.704942 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -136.207 Base-Backbone interact. energy: -0.037 local terms energy: -138.990600 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -501.095995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.095995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.522929 (E_RNA) where: Base-Base interactions energy: -361.583 where: short stacking energy: -128.387 Base-Backbone interact. energy: 1.048 local terms energy: -141.987339 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -489.618153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.618153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.328313 (E_RNA) where: Base-Base interactions energy: -358.530 where: short stacking energy: -129.483 Base-Backbone interact. energy: 0.017 local terms energy: -131.814883 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -39.142 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -455.502267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.502267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.793555 (E_RNA) where: Base-Base interactions energy: -329.110 where: short stacking energy: -123.190 Base-Backbone interact. energy: 0.109 local terms energy: -131.792237 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -465.053601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.053601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.358422 (E_RNA) where: Base-Base interactions energy: -336.522 where: short stacking energy: -125.399 Base-Backbone interact. energy: -0.047 local terms energy: -129.788601 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -414.890093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.890093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.345778 (E_RNA) where: Base-Base interactions energy: -310.343 where: short stacking energy: -107.463 Base-Backbone interact. energy: -0.525 local terms energy: -112.477221 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 8.456 (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: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -586.907310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.907310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.177792 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.015 local terms energy: -168.731891 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -50.150 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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -577.475415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.475415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726048 (E_RNA) where: Base-Base interactions energy: -416.770 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.002 local terms energy: -161.362425 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -572.547034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.547034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.650841 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.000 local terms energy: -157.279033 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -49.270 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: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -544.585744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.585744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.633982 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.127 local terms energy: -146.488062 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -522.641314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.641314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.210853 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -147.432 Base-Backbone interact. energy: 5.341 local terms energy: -136.892678 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -40.141 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -498.660211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.660211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.473437 (E_RNA) where: Base-Base interactions energy: -367.684 where: short stacking energy: -132.355 Base-Backbone interact. energy: -0.861 local terms energy: -130.927783 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -40.300 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: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -453.815185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.815185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.388446 (E_RNA) where: Base-Base interactions energy: -328.435 where: short stacking energy: -120.692 Base-Backbone interact. energy: -1.659 local terms energy: -126.295016 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -492.908436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.908436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.744004 (E_RNA) where: Base-Base interactions energy: -350.624 where: short stacking energy: -123.057 Base-Backbone interact. energy: -0.708 local terms energy: -146.412214 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -407.158613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.158613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.565001 (E_RNA) where: Base-Base interactions energy: -298.016 where: short stacking energy: -109.360 Base-Backbone interact. energy: 0.957 local terms energy: -118.845894 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -458.676729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.676729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.430502 (E_RNA) where: Base-Base interactions energy: -334.493 where: short stacking energy: -125.329 Base-Backbone interact. energy: -0.331 local terms energy: -125.606916 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 1.754 (S_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: 167 Temperature: 0.900000 Total energy: -585.045627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.061748 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.029 local terms energy: -155.724215 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -51.279 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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -572.631281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.631281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921215 (E_RNA) where: Base-Base interactions energy: -419.777 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.013 local terms energy: -153.131114 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.480 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: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -566.530808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.530808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.746379 (E_RNA) where: Base-Base interactions energy: -410.051 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.002 local terms energy: -156.960575 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -540.978634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.978634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.429817 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.040 local terms energy: -148.602187 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -40.655 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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -519.990815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.990815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.596715 (E_RNA) where: Base-Base interactions energy: -376.698 where: short stacking energy: -144.039 Base-Backbone interact. energy: -0.845 local terms energy: -143.053693 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -40.881 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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -494.869048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.869048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.012779 (E_RNA) where: Base-Base interactions energy: -370.573 where: short stacking energy: -134.961 Base-Backbone interact. energy: -0.673 local terms energy: -127.767288 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 4.144 (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: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -461.171182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.171182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.858695 (E_RNA) where: Base-Base interactions energy: -345.699 where: short stacking energy: -128.148 Base-Backbone interact. energy: -1.713 local terms energy: -117.446226 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 3.688 (S_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: 167 Temperature: 1.250000 Total energy: -478.489663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.489663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.122022 (E_RNA) where: Base-Base interactions energy: -352.612 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.504 local terms energy: -126.006257 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -39.155 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: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -422.520069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.520069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.544334 (E_RNA) where: Base-Base interactions energy: -302.542 where: short stacking energy: -113.864 Base-Backbone interact. energy: -0.775 local terms energy: -124.226979 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -436.569092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.569092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.650897 (E_RNA) where: Base-Base interactions energy: -314.040 where: short stacking energy: -106.272 Base-Backbone interact. energy: 1.557 local terms energy: -128.168627 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -581.463634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.878454 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.011 local terms energy: -165.944774 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -51.077 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: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -578.562899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.562899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.771224 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.289 local terms energy: -162.783647 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -51.234 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: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -572.925263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.925263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.262835 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.000 local terms energy: -162.072646 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.643 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -549.953736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.953736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.791360 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.743 local terms energy: -152.770974 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -531.206772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.206772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.490875 (E_RNA) where: Base-Base interactions energy: -377.080 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.122 local terms energy: -154.947597 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -498.753961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.753961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.641937 (E_RNA) where: Base-Base interactions energy: -369.283 where: short stacking energy: -138.876 Base-Backbone interact. energy: 1.143 local terms energy: -131.502228 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -37.718 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: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -496.284044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.284044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.490152 (E_RNA) where: Base-Base interactions energy: -370.081 where: short stacking energy: -137.642 Base-Backbone interact. energy: -1.486 local terms energy: -127.923256 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 3.206 (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: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -441.307251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.307251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.092498 (E_RNA) where: Base-Base interactions energy: -319.009 where: short stacking energy: -114.236 Base-Backbone interact. energy: -1.468 local terms energy: -125.615596 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -442.028524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.028524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.896214 (E_RNA) where: Base-Base interactions energy: -327.885 where: short stacking energy: -124.048 Base-Backbone interact. energy: -0.698 local terms energy: -118.313160 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 4.868 (S_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: -394.707318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.707318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.077001 (E_RNA) where: Base-Base interactions energy: -305.767 where: short stacking energy: -112.166 Base-Backbone interact. energy: 2.382 local terms energy: -104.572250 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 12.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -586.309188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.309188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.359465 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.001 local terms energy: -154.963940 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -49.251 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: 169 Temperature: 0.950000 Total energy: -578.144900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.144900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.364091 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.002 local terms energy: -157.402961 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -51.061 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: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -577.951101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.951101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222904 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -164.078 Base-Backbone interact. energy: 0.126 local terms energy: -158.015979 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.801 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: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -536.132286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.132286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.603284 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -144.614 Base-Backbone interact. energy: 0.810 local terms energy: -151.510744 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -42.105 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -541.207015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.207015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.821935 (E_RNA) where: Base-Base interactions energy: -385.933 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.068 local terms energy: -155.820949 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -45.189 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: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -510.309929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.309929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.112006 (E_RNA) where: Base-Base interactions energy: -369.255 where: short stacking energy: -134.111 Base-Backbone interact. energy: 0.068 local terms energy: -141.925333 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -40.849 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: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -498.768265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.768265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.481703 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -134.480 Base-Backbone interact. energy: 0.784 local terms energy: -131.188735 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -37.131 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -441.182605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.182605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.669760 (E_RNA) where: Base-Base interactions energy: -321.311 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.754 local terms energy: -125.604211 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -450.747767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.747767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.015486 (E_RNA) where: Base-Base interactions energy: -320.923 where: short stacking energy: -120.693 Base-Backbone interact. energy: -2.083 local terms energy: -134.009485 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 6.268 (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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -371.103268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.103268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.177333 (E_RNA) where: Base-Base interactions energy: -295.105 where: short stacking energy: -103.344 Base-Backbone interact. energy: 0.834 local terms energy: -87.906674 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 11.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -577.713917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932480 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.002 local terms energy: -164.589729 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -574.232841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.232841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.396212 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.001 local terms energy: -168.801501 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.882 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: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -532.127678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.127678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.878242 (E_RNA) where: Base-Base interactions energy: -382.404 where: short stacking energy: -137.038 Base-Backbone interact. energy: -1.281 local terms energy: -149.193510 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -41.609 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: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -567.923030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.923030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.514698 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.003 local terms energy: -162.778768 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -52.469 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: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -510.443130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.443130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.345955 (E_RNA) where: Base-Base interactions energy: -375.411 where: short stacking energy: -139.997 Base-Backbone interact. energy: 0.222 local terms energy: -137.156752 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -530.870488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.870488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.988343 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -144.479 Base-Backbone interact. energy: 1.046 local terms energy: -138.930727 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -497.657034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.657034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.320207 (E_RNA) where: Base-Base interactions energy: -361.151 where: short stacking energy: -132.378 Base-Backbone interact. energy: 0.967 local terms energy: -138.136362 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.663 (S_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: 170 Temperature: 1.250000 Total energy: -434.081410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.081410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.918089 (E_RNA) where: Base-Base interactions energy: -321.340 where: short stacking energy: -109.941 Base-Backbone interact. energy: 0.530 local terms energy: -116.107392 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -445.305770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.305770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.069697 (E_RNA) where: Base-Base interactions energy: -331.432 where: short stacking energy: -130.746 Base-Backbone interact. energy: -1.518 local terms energy: -121.118929 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -364.907271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.907271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.173099 (E_RNA) where: Base-Base interactions energy: -279.771 where: short stacking energy: -92.700 Base-Backbone interact. energy: -0.335 local terms energy: -90.296742 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -578.216809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.216809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.640429 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.001 local terms energy: -155.362762 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.288 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: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -565.707838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.707838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.848654 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.159 local terms energy: -163.331519 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -532.450599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.450599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.676027 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -146.660 Base-Backbone interact. energy: 0.267 local terms energy: -136.431281 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -41.940 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: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -564.943360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.943360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.406049 (E_RNA) where: Base-Base interactions energy: -405.409 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.156 local terms energy: -159.841090 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -51.285 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: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -519.757435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.757435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.337283 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -136.507 Base-Backbone interact. energy: 3.777 local terms energy: -149.668314 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -38.793 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -534.731972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.731972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.313076 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.007 local terms energy: -140.051661 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -46.844 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -504.200114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.200114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.623873 (E_RNA) where: Base-Base interactions energy: -368.211 where: short stacking energy: -130.019 Base-Backbone interact. energy: 1.342 local terms energy: -138.755166 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -459.374709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.374709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.884914 (E_RNA) where: Base-Base interactions energy: -340.055 where: short stacking energy: -129.951 Base-Backbone interact. energy: -1.509 local terms energy: -122.321285 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -432.205879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.205879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.326706 (E_RNA) where: Base-Base interactions energy: -307.440 where: short stacking energy: -104.065 Base-Backbone interact. energy: 1.858 local terms energy: -131.745511 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -445.125496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.125496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.050053 (E_RNA) where: Base-Base interactions energy: -322.738 where: short stacking energy: -111.194 Base-Backbone interact. energy: 3.512 local terms energy: -131.823262 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -584.363337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.363337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578240 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.004 local terms energy: -166.751543 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.297 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: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -580.709383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.979869 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.001 local terms energy: -164.430705 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -574.110441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378430 (E_RNA) where: Base-Base interactions energy: -421.411 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.004 local terms energy: -152.963556 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.988 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -537.593793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.871262 (E_RNA) where: Base-Base interactions energy: -390.151 where: short stacking energy: -144.781 Base-Backbone interact. energy: -0.066 local terms energy: -147.654478 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -41.569 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: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -554.535150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.535150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.735969 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.001 local terms energy: -149.577285 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -48.527 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -507.799803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.799803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.066094 (E_RNA) where: Base-Base interactions energy: -372.413 where: short stacking energy: -135.664 Base-Backbone interact. energy: 4.509 local terms energy: -142.162263 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -500.159163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.159163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.903111 (E_RNA) where: Base-Base interactions energy: -368.839 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.226 local terms energy: -133.838214 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -463.130233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.130233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.073974 (E_RNA) where: Base-Base interactions energy: -354.075 where: short stacking energy: -141.066 Base-Backbone interact. energy: 1.488 local terms energy: -115.898873 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -459.490634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.490634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.124850 (E_RNA) where: Base-Base interactions energy: -333.389 where: short stacking energy: -117.716 Base-Backbone interact. energy: -1.296 local terms energy: -130.440206 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -423.662472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.662472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.762193 (E_RNA) where: Base-Base interactions energy: -306.282 where: short stacking energy: -94.977 Base-Backbone interact. energy: 0.121 local terms energy: -121.601729 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 4.100 (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: 173 Temperature: 0.900000 Total energy: -582.132542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.132542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.352465 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.002 local terms energy: -163.193443 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.219 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: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -574.708936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.751434 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.001 local terms energy: -158.194525 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -575.203838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.203838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566868 (E_RNA) where: Base-Base interactions energy: -414.778 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.000 local terms energy: -160.789001 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.579 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: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -551.908574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.908574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.145729 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.006 local terms energy: -149.996650 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -46.717 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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -505.557946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.557946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.020702 (E_RNA) where: Base-Base interactions energy: -382.786 where: short stacking energy: -142.307 Base-Backbone interact. energy: -1.047 local terms energy: -122.186977 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -37.566 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: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -487.967592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.967592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.010047 (E_RNA) where: Base-Base interactions energy: -358.385 where: short stacking energy: -129.830 Base-Backbone interact. energy: 1.579 local terms energy: -134.203406 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 3.042 (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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -503.283547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.283547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.158079 (E_RNA) where: Base-Base interactions energy: -375.501 where: short stacking energy: -135.631 Base-Backbone interact. energy: 2.324 local terms energy: -130.980857 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.875 (S_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: -473.959003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.959003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.637412 (E_RNA) where: Base-Base interactions energy: -344.567 where: short stacking energy: -121.966 Base-Backbone interact. energy: 0.955 local terms energy: -132.023261 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -466.326139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.326139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.714300 (E_RNA) where: Base-Base interactions energy: -338.450 where: short stacking energy: -127.703 Base-Backbone interact. energy: -2.069 local terms energy: -131.605880 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -387.930463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.930463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.393932 (E_RNA) where: Base-Base interactions energy: -293.594 where: short stacking energy: -98.872 Base-Backbone interact. energy: 2.000 local terms energy: -104.799367 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 8.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -574.759681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.759681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.026188 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.002 local terms energy: -167.379503 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -573.600921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.600921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762387 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.002 local terms energy: -157.449664 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.345 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: 174 Temperature: 1.000000 Total energy: -571.831474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.540664 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.001 local terms energy: -165.396881 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -52.717 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: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -558.472991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.472991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640418 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.008 local terms energy: -151.244286 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -500.601924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.601924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.322748 (E_RNA) where: Base-Base interactions energy: -366.411 where: short stacking energy: -131.797 Base-Backbone interact. energy: -0.745 local terms energy: -135.166978 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -506.432363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.432363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.207921 (E_RNA) where: Base-Base interactions energy: -374.833 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.009 local terms energy: -132.366051 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.776 (S_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: 174 Temperature: 1.200000 Total energy: -490.213944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.213944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.525476 (E_RNA) where: Base-Base interactions energy: -359.491 where: short stacking energy: -135.730 Base-Backbone interact. energy: -0.921 local terms energy: -134.113372 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -476.175911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.175911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.118503 (E_RNA) where: Base-Base interactions energy: -360.946 where: short stacking energy: -129.116 Base-Backbone interact. energy: 3.038 local terms energy: -119.211206 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -462.071920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.071920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.353647 (E_RNA) where: Base-Base interactions energy: -350.249 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.774 local terms energy: -116.330653 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -388.918020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.918020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.308216 (E_RNA) where: Base-Base interactions energy: -282.348 where: short stacking energy: -101.345 Base-Backbone interact. energy: -2.067 local terms energy: -108.893411 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -572.133561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271502 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.004 local terms energy: -159.961991 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.347 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -579.512014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.951724 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.004 local terms energy: -159.454590 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -566.357872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.357872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.717315 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.001 local terms energy: -152.389454 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -47.585 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: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -557.618725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138178 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.291 local terms energy: -164.760629 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.587 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: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -495.822330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.822330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.291200 (E_RNA) where: Base-Base interactions energy: -356.426 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.822 local terms energy: -144.043896 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -494.520339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.520339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.609905 (E_RNA) where: Base-Base interactions energy: -359.259 where: short stacking energy: -141.572 Base-Backbone interact. energy: 0.179 local terms energy: -137.529767 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -492.671647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.671647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.330046 (E_RNA) where: Base-Base interactions energy: -359.432 where: short stacking energy: -132.223 Base-Backbone interact. energy: -0.515 local terms energy: -135.450335 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -458.658747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.658747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.800756 (E_RNA) where: Base-Base interactions energy: -331.364 where: short stacking energy: -124.922 Base-Backbone interact. energy: -0.013 local terms energy: -129.423636 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -457.502533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.502533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.185261 (E_RNA) where: Base-Base interactions energy: -339.283 where: short stacking energy: -122.129 Base-Backbone interact. energy: -0.255 local terms energy: -121.647757 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -375.661575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.661575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.720542 (E_RNA) where: Base-Base interactions energy: -260.591 where: short stacking energy: -93.569 Base-Backbone interact. energy: -1.799 local terms energy: -119.330638 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -588.698248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.698248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760128 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.084 local terms energy: -172.009521 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -574.855050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.855050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.348998 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.003 local terms energy: -158.798424 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -559.893795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.893795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.139356 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.290 local terms energy: -154.046902 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -47.193 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: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -573.360642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.360642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.480225 (E_RNA) where: Base-Base interactions energy: -412.241 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.001 local terms energy: -161.238703 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -47.452 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: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -497.243060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.243060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.885719 (E_RNA) where: Base-Base interactions energy: -365.346 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.427 local terms energy: -132.112265 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -37.880 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: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -502.218423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.218423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.041955 (E_RNA) where: Base-Base interactions energy: -366.465 where: short stacking energy: -127.339 Base-Backbone interact. energy: 1.163 local terms energy: -138.739283 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -452.068309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.068309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.722522 (E_RNA) where: Base-Base interactions energy: -331.913 where: short stacking energy: -117.401 Base-Backbone interact. energy: -0.133 local terms energy: -121.676164 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -481.479435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.479435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.030317 (E_RNA) where: Base-Base interactions energy: -352.304 where: short stacking energy: -129.767 Base-Backbone interact. energy: -0.583 local terms energy: -134.143180 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 5.551 (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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -396.725563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.725563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.843431 (E_RNA) where: Base-Base interactions energy: -292.808 where: short stacking energy: -103.944 Base-Backbone interact. energy: -0.221 local terms energy: -107.813685 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -465.841754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.841754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.644817 (E_RNA) where: Base-Base interactions energy: -344.788 where: short stacking energy: -128.073 Base-Backbone interact. energy: -0.403 local terms energy: -121.453272 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -584.009594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.009594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275036 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.005 local terms energy: -164.263744 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -47.942 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: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -573.411348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.411348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665152 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -156.820 Base-Backbone interact. energy: 0.571 local terms energy: -162.266290 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.490 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: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -572.774004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.774004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.301824 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.004 local terms energy: -158.393183 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.496 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: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -570.135646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.135646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.233320 (E_RNA) where: Base-Base interactions energy: -417.362 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.002 local terms energy: -153.642265 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -508.352863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.352863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.559399 (E_RNA) where: Base-Base interactions energy: -371.155 where: short stacking energy: -138.616 Base-Backbone interact. energy: 0.059 local terms energy: -139.462745 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -505.436194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.436194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.813996 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -135.807 Base-Backbone interact. energy: -0.244 local terms energy: -135.603718 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -466.949420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.949420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.634004 (E_RNA) where: Base-Base interactions energy: -336.297 where: short stacking energy: -130.658 Base-Backbone interact. energy: 0.700 local terms energy: -135.037672 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -503.550987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.550987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.050794 (E_RNA) where: Base-Base interactions energy: -366.753 where: short stacking energy: -136.240 Base-Backbone interact. energy: -0.410 local terms energy: -137.887814 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 1.500 (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: 177 Temperature: 1.300000 Total energy: -399.778680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.778680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.120156 (E_RNA) where: Base-Base interactions energy: -288.848 where: short stacking energy: -111.048 Base-Backbone interact. energy: -0.350 local terms energy: -117.054332 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -397.337868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.337868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.607726 (E_RNA) where: Base-Base interactions energy: -292.951 where: short stacking energy: -110.249 Base-Backbone interact. energy: -0.750 local terms energy: -109.906509 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 6.270 (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: 178 Temperature: 0.900000 Total energy: -577.113135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.113135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.369094 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -156.941 Base-Backbone interact. energy: 0.453 local terms energy: -166.925355 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -572.811767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.811767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.107397 (E_RNA) where: Base-Base interactions energy: -412.554 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.002 local terms energy: -160.550557 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -51.449 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: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -574.119716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.119716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.264360 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.001 local terms energy: -161.270075 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -52.607 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -562.775128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.775128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896353 (E_RNA) where: Base-Base interactions energy: -404.050 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.041 local terms energy: -158.805012 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.544 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: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -519.560201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.560201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079686 (E_RNA) where: Base-Base interactions energy: -380.311 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.843 local terms energy: -138.925705 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -42.800 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: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -502.951730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.951730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.569458 (E_RNA) where: Base-Base interactions energy: -369.938 where: short stacking energy: -130.124 Base-Backbone interact. energy: 3.227 local terms energy: -136.858031 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -40.583 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -508.298080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.298080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.985290 (E_RNA) where: Base-Base interactions energy: -365.704 where: short stacking energy: -142.407 Base-Backbone interact. energy: 1.807 local terms energy: -145.087702 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -40.738 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: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -460.921827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.921827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.348551 (E_RNA) where: Base-Base interactions energy: -331.392 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.071 local terms energy: -131.885602 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -382.591411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.591411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.455886 (E_RNA) where: Base-Base interactions energy: -278.789 where: short stacking energy: -96.689 Base-Backbone interact. energy: 0.433 local terms energy: -111.282288 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -447.915355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.915355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.410329 (E_RNA) where: Base-Base interactions energy: -330.006 where: short stacking energy: -129.359 Base-Backbone interact. energy: 0.332 local terms energy: -122.736737 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -585.745691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.894409 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.034 local terms energy: -160.282547 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -50.098 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -577.675509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.865097 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.000 local terms energy: -175.771245 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -561.860764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.860764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.284797 (E_RNA) where: Base-Base interactions energy: -407.992 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.252 local terms energy: -154.161967 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -572.456147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.689109 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.001 local terms energy: -157.802711 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -51.179 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -517.803261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.803261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.976363 (E_RNA) where: Base-Base interactions energy: -377.447 where: short stacking energy: -132.860 Base-Backbone interact. energy: -1.363 local terms energy: -141.166704 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -525.441823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.441823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.090919 (E_RNA) where: Base-Base interactions energy: -378.911 where: short stacking energy: -138.110 Base-Backbone interact. energy: 0.407 local terms energy: -147.587244 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -40.909 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: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -504.559679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.559679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.080669 (E_RNA) where: Base-Base interactions energy: -356.537 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.410 local terms energy: -151.133243 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -480.732252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.732252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.401599 (E_RNA) where: Base-Base interactions energy: -349.296 where: short stacking energy: -123.994 Base-Backbone interact. energy: 0.637 local terms energy: -133.743167 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -388.943061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.943061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.494619 (E_RNA) where: Base-Base interactions energy: -280.780 where: short stacking energy: -101.221 Base-Backbone interact. energy: 1.308 local terms energy: -117.023210 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -427.522404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.522404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.499972 (E_RNA) where: Base-Base interactions energy: -315.182 where: short stacking energy: -114.402 Base-Backbone interact. energy: 0.006 local terms energy: -120.324106 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -586.969361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.969361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102560 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.001 local terms energy: -162.471629 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -575.105850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.539270 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.035 local terms energy: -158.600983 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -51.351 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: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -566.834898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856173 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.044 local terms energy: -162.144362 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -570.166460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.166460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306037 (E_RNA) where: Base-Base interactions energy: -407.355 where: short stacking energy: -152.206 Base-Backbone interact. energy: 0.002 local terms energy: -162.952810 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.527 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: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -519.925871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.925871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.451617 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -139.439 Base-Backbone interact. energy: 0.042 local terms energy: -146.493584 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -506.399376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.399376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.817829 (E_RNA) where: Base-Base interactions energy: -367.031 where: short stacking energy: -130.932 Base-Backbone interact. energy: 0.553 local terms energy: -141.339758 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -485.188616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.188616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.343819 (E_RNA) where: Base-Base interactions energy: -358.802 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.401 local terms energy: -127.141541 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -479.820591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.820591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.997285 (E_RNA) where: Base-Base interactions energy: -357.112 where: short stacking energy: -129.403 Base-Backbone interact. energy: 0.081 local terms energy: -123.966787 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -451.145319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.145319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.368076 (E_RNA) where: Base-Base interactions energy: -331.731 where: short stacking energy: -122.856 Base-Backbone interact. energy: -0.334 local terms energy: -120.303195 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 1.223 (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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -377.944827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.944827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.648198 (E_RNA) where: Base-Base interactions energy: -278.037 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.831 local terms energy: -106.779543 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -590.301929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.438848 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.001 local terms energy: -169.161655 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.375 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: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -578.248992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.248992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304406 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -159.850 Base-Backbone interact. energy: 0.163 local terms energy: -168.245736 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.654 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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -565.218712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.218712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.485773 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.010 local terms energy: -153.593108 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -46.687 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -564.348756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.348756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854296 (E_RNA) where: Base-Base interactions energy: -406.253 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.002 local terms energy: -159.325415 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -529.754087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.754087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.270351 (E_RNA) where: Base-Base interactions energy: -374.761 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.495 local terms energy: -155.088858 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -517.842419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.842419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.877432 (E_RNA) where: Base-Base interactions energy: -372.632 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.329 local terms energy: -145.916756 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 1.035 (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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -485.963797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.963797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.563692 (E_RNA) where: Base-Base interactions energy: -365.723 where: short stacking energy: -137.870 Base-Backbone interact. energy: 0.430 local terms energy: -122.270571 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -485.156402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.156402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.738139 (E_RNA) where: Base-Base interactions energy: -359.955 where: short stacking energy: -127.229 Base-Backbone interact. energy: -0.538 local terms energy: -125.245090 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -35.199 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -448.827569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.827569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.775352 (E_RNA) where: Base-Base interactions energy: -329.874 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.412 local terms energy: -121.488911 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -369.864235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.864235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.194872 (E_RNA) where: Base-Base interactions energy: -265.822 where: short stacking energy: -98.476 Base-Backbone interact. energy: -0.060 local terms energy: -110.312413 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -581.002523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.002523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.466875 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.005 local terms energy: -158.354484 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -50.585 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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -579.530502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.530502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.704899 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.001 local terms energy: -162.258786 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.404 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -573.210451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.401670 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.003 local terms energy: -165.910178 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -580.755353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.755353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844307 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.122 local terms energy: -157.405966 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -51.000 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: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -508.025294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.025294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.353498 (E_RNA) where: Base-Base interactions energy: -356.032 where: short stacking energy: -134.667 Base-Backbone interact. energy: -1.009 local terms energy: -152.312518 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -520.942596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.942596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.222717 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -141.497 Base-Backbone interact. energy: 0.320 local terms energy: -137.597264 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -39.733 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: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -490.437433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.437433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.825682 (E_RNA) where: Base-Base interactions energy: -361.595 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.353 local terms energy: -129.877604 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -473.723600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.723600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.582242 (E_RNA) where: Base-Base interactions energy: -347.980 where: short stacking energy: -126.999 Base-Backbone interact. energy: -0.098 local terms energy: -127.504334 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -450.532829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.532829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.235393 (E_RNA) where: Base-Base interactions energy: -331.372 where: short stacking energy: -123.813 Base-Backbone interact. energy: -0.335 local terms energy: -125.529026 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -354.913928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.913928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.437694 (E_RNA) where: Base-Base interactions energy: -242.250 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.179 local terms energy: -121.008400 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -582.285069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.285069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.473364 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.003 local terms energy: -165.835549 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -51.083 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: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -577.782304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.782304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109686 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.003 local terms energy: -161.598826 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.584 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: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -564.751882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.751882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.142084 (E_RNA) where: Base-Base interactions energy: -402.336 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.000 local terms energy: -162.805429 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -48.859 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: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -569.253989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.253989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.955928 (E_RNA) where: Base-Base interactions energy: -400.686 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.408 local terms energy: -169.086448 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -522.159739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.159739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.423740 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -141.082 Base-Backbone interact. energy: -1.036 local terms energy: -141.003962 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -40.637 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: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -494.262510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.262510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.399854 (E_RNA) where: Base-Base interactions energy: -354.472 where: short stacking energy: -133.445 Base-Backbone interact. energy: 0.237 local terms energy: -141.164482 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -516.133011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.133011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.589718 (E_RNA) where: Base-Base interactions energy: -383.196 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.175 local terms energy: -133.218622 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -42.124 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -470.158603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.158603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.281909 (E_RNA) where: Base-Base interactions energy: -340.095 where: short stacking energy: -128.385 Base-Backbone interact. energy: 1.829 local terms energy: -135.015631 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -467.458823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.458823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.626076 (E_RNA) where: Base-Base interactions energy: -335.802 where: short stacking energy: -129.797 Base-Backbone interact. energy: -0.338 local terms energy: -132.485798 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -355.922858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.922858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.496103 (E_RNA) where: Base-Base interactions energy: -250.718 where: short stacking energy: -91.197 Base-Backbone interact. energy: 2.165 local terms energy: -116.943415 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 9.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -581.047595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.047595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.386409 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.001 local terms energy: -165.097704 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -48.776 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -578.785659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.785659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.927377 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -159.335 Base-Backbone interact. energy: 0.147 local terms energy: -163.574767 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -51.016 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: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -584.210829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.210829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.639043 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.001 local terms energy: -161.299740 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -50.868 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -575.078392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.078392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.440786 (E_RNA) where: Base-Base interactions energy: -407.757 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.002 local terms energy: -167.682226 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.027 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -517.436599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.436599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.628268 (E_RNA) where: Base-Base interactions energy: -373.306 where: short stacking energy: -142.064 Base-Backbone interact. energy: -1.076 local terms energy: -144.246302 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -501.386747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.386747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.434487 (E_RNA) where: Base-Base interactions energy: -358.758 where: short stacking energy: -137.061 Base-Backbone interact. energy: 0.612 local terms energy: -145.287941 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -521.036801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.036801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672244 (E_RNA) where: Base-Base interactions energy: -385.399 where: short stacking energy: -140.157 Base-Backbone interact. energy: 3.359 local terms energy: -139.632565 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -497.888573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.888573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.113312 (E_RNA) where: Base-Base interactions energy: -366.920 where: short stacking energy: -134.032 Base-Backbone interact. energy: 3.689 local terms energy: -135.131692 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -454.329423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.329423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.077097 (E_RNA) where: Base-Base interactions energy: -346.141 where: short stacking energy: -125.867 Base-Backbone interact. energy: 5.413 local terms energy: -118.349615 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -353.520447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.520447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.346648 (E_RNA) where: Base-Base interactions energy: -261.284 where: short stacking energy: -87.515 Base-Backbone interact. energy: 0.774 local terms energy: -108.836774 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 15.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -583.160356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.160356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.337376 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.042 local terms energy: -167.496261 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.979 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: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -573.506813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.506813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728702 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.001 local terms energy: -156.304374 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -49.259 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: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -572.852354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.852354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.049896 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.001 local terms energy: -157.691373 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -49.486 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -516.689378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.689378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.161081 (E_RNA) where: Base-Base interactions energy: -380.391 where: short stacking energy: -141.524 Base-Backbone interact. energy: -1.519 local terms energy: -137.251175 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -564.831785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.831785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.123211 (E_RNA) where: Base-Base interactions energy: -403.948 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.019 local terms energy: -161.155388 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -49.465 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: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -498.299609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.299609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.547146 (E_RNA) where: Base-Base interactions energy: -360.714 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.018 local terms energy: -138.815280 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 1.248 (S_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: 185 Temperature: 1.200000 Total energy: -517.485316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.485316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.755068 (E_RNA) where: Base-Base interactions energy: -387.621 where: short stacking energy: -141.193 Base-Backbone interact. energy: 1.477 local terms energy: -131.610437 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -38.243 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -471.895690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.895690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.944889 (E_RNA) where: Base-Base interactions energy: -343.228 where: short stacking energy: -127.232 Base-Backbone interact. energy: 0.233 local terms energy: -130.950020 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -479.793561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.793561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.030571 (E_RNA) where: Base-Base interactions energy: -355.973 where: short stacking energy: -134.527 Base-Backbone interact. energy: 0.666 local terms energy: -126.723944 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 2.237 (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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -366.007391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.007391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.115959 (E_RNA) where: Base-Base interactions energy: -264.440 where: short stacking energy: -104.620 Base-Backbone interact. energy: -0.617 local terms energy: -109.059440 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -573.010486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.175274 (E_RNA) where: Base-Base interactions energy: -410.670 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.283 local terms energy: -162.222150 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.265 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: 186 Temperature: 0.950000 Total energy: -577.685094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.685094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.739862 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.001 local terms energy: -160.880533 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.315 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: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -529.357132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.202031 (E_RNA) where: Base-Base interactions energy: -395.585 where: short stacking energy: -146.275 Base-Backbone interact. energy: 1.005 local terms energy: -135.622185 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -555.552964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.477253 (E_RNA) where: Base-Base interactions energy: -399.772 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.003 local terms energy: -156.702548 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -492.217678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.217678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.622603 (E_RNA) where: Base-Base interactions energy: -362.827 where: short stacking energy: -134.016 Base-Backbone interact. energy: -0.053 local terms energy: -130.742168 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -553.629861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.629861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.874794 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.002 local terms energy: -151.319693 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -48.044 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: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -509.867651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.867651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.046932 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -137.040 Base-Backbone interact. energy: -0.308 local terms energy: -126.963269 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -39.988 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: 186 Temperature: 1.250000 Total energy: -471.511365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.511365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.225731 (E_RNA) where: Base-Base interactions energy: -341.555 where: short stacking energy: -116.765 Base-Backbone interact. energy: -0.213 local terms energy: -130.458257 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -39.605 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -483.868332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.868332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.599376 (E_RNA) where: Base-Base interactions energy: -353.227 where: short stacking energy: -129.830 Base-Backbone interact. energy: -0.525 local terms energy: -130.847573 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.731 (S_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: -355.639083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.639083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.868474 (E_RNA) where: Base-Base interactions energy: -250.948 where: short stacking energy: -91.960 Base-Backbone interact. energy: -0.924 local terms energy: -109.996503 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -583.599302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717523 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.000 local terms energy: -162.042548 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.017 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: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -581.185416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428809 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.232764 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -51.217 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: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -528.799144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.799144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.753836 (E_RNA) where: Base-Base interactions energy: -389.245 where: short stacking energy: -137.936 Base-Backbone interact. energy: 0.139 local terms energy: -140.648273 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -564.410024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723802 (E_RNA) where: Base-Base interactions energy: -411.550 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.001 local terms energy: -153.173039 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -49.181 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: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -506.784941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.784941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.130702 (E_RNA) where: Base-Base interactions energy: -374.248 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.014 local terms energy: -133.868879 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -539.925566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.925566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022975 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -151.662 Base-Backbone interact. energy: -0.211 local terms energy: -146.406779 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -50.073 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: 187 Temperature: 1.200000 Total energy: -503.192219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.192219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.511294 (E_RNA) where: Base-Base interactions energy: -369.574 where: short stacking energy: -140.347 Base-Backbone interact. energy: 1.205 local terms energy: -136.142361 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 1.319 (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: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -457.730662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.730662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.969719 (E_RNA) where: Base-Base interactions energy: -336.470 where: short stacking energy: -112.070 Base-Backbone interact. energy: 0.144 local terms energy: -124.643842 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 3.239 (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: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -463.088697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.088697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.301979 (E_RNA) where: Base-Base interactions energy: -351.911 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.207 local terms energy: -114.184022 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 3.213 (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: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -357.132327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.132327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.817962 (E_RNA) where: Base-Base interactions energy: -261.377 where: short stacking energy: -90.757 Base-Backbone interact. energy: -0.875 local terms energy: -104.566147 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -592.707039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.707039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107360 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.002 local terms energy: -171.066817 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -52.765 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: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -584.870008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.870008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.973158 (E_RNA) where: Base-Base interactions energy: -421.830 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.841 local terms energy: -162.302457 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.722 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: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -567.493404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.885798 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.001 local terms energy: -156.795904 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.722 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: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -529.248878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.248878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.776413 (E_RNA) where: Base-Base interactions energy: -382.435 where: short stacking energy: -139.990 Base-Backbone interact. energy: 2.151 local terms energy: -149.492504 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -42.169 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: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -548.225676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.225676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.762427 (E_RNA) where: Base-Base interactions energy: -403.477 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.001 local terms energy: -145.284647 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -47.362 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: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -488.309819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.309819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.269593 (E_RNA) where: Base-Base interactions energy: -345.144 where: short stacking energy: -130.715 Base-Backbone interact. energy: -0.612 local terms energy: -146.513523 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -503.728885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.728885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.071232 (E_RNA) where: Base-Base interactions energy: -378.964 where: short stacking energy: -141.092 Base-Backbone interact. energy: 3.082 local terms energy: -128.188949 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -37.415 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: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -453.007184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.007184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.865176 (E_RNA) where: Base-Base interactions energy: -334.617 where: short stacking energy: -127.489 Base-Backbone interact. energy: -0.989 local terms energy: -122.259722 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -474.401322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.401322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.160793 (E_RNA) where: Base-Base interactions energy: -354.982 where: short stacking energy: -133.120 Base-Backbone interact. energy: 3.043 local terms energy: -125.221357 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -374.218546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.218546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.991778 (E_RNA) where: Base-Base interactions energy: -270.670 where: short stacking energy: -93.345 Base-Backbone interact. energy: 3.529 local terms energy: -112.850654 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -586.763348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.763348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.862859 (E_RNA) where: Base-Base interactions energy: -427.735 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.000 local terms energy: -159.127338 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -51.648 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: 189 Temperature: 0.950000 Total energy: -581.590306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.590306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.859625 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.002 local terms energy: -165.527719 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.627 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: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -567.934947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.934947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.092886 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.291 local terms energy: -158.394737 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -566.377316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.592041 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.001 local terms energy: -142.398285 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.783 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: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -525.049686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.049686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.330690 (E_RNA) where: Base-Base interactions energy: -372.612 where: short stacking energy: -138.986 Base-Backbone interact. energy: -0.366 local terms energy: -153.352131 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 1.281 (S_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: -504.767637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.767637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.400881 (E_RNA) where: Base-Base interactions energy: -375.056 where: short stacking energy: -136.586 Base-Backbone interact. energy: 3.104 local terms energy: -133.449437 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -39.528 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -478.163643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.163643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.195705 (E_RNA) where: Base-Base interactions energy: -343.983 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.222 local terms energy: -137.990471 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 4.032 (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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -484.576633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.576633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.112372 (E_RNA) where: Base-Base interactions energy: -358.472 where: short stacking energy: -133.887 Base-Backbone interact. energy: 1.560 local terms energy: -129.200513 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -434.846665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.846665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.525478 (E_RNA) where: Base-Base interactions energy: -323.676 where: short stacking energy: -114.360 Base-Backbone interact. energy: 2.364 local terms energy: -114.214156 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -32.383 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -367.490327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.490327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.017635 (E_RNA) where: Base-Base interactions energy: -262.377 where: short stacking energy: -95.808 Base-Backbone interact. energy: -0.134 local terms energy: -117.507180 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 12.527 (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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -588.985583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.985583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.208474 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.005 local terms energy: -167.949912 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -572.769878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.769878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.156484 (E_RNA) where: Base-Base interactions energy: -403.476 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.032 local terms energy: -169.648513 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -50.909 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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -574.616600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.616600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.697829 (E_RNA) where: Base-Base interactions energy: -408.903 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.003 local terms energy: -165.791766 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.354 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -553.649032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060982 (E_RNA) where: Base-Base interactions energy: -401.939 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.001 local terms energy: -152.120817 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.748 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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -513.486244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.486244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.970338 (E_RNA) where: Base-Base interactions energy: -371.529 where: short stacking energy: -138.104 Base-Backbone interact. energy: 1.872 local terms energy: -144.313030 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -38.669 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -500.269610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.269610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.586768 (E_RNA) where: Base-Base interactions energy: -355.905 where: short stacking energy: -131.567 Base-Backbone interact. energy: -1.237 local terms energy: -143.445581 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -41.797 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: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -486.226120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.226120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.666105 (E_RNA) where: Base-Base interactions energy: -359.062 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.161 local terms energy: -128.442445 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 1.440 (S_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: -483.630276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.630276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.373544 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -131.170 Base-Backbone interact. energy: -0.825 local terms energy: -136.586272 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -460.165215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.165215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.324695 (E_RNA) where: Base-Base interactions energy: -337.864 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.537 local terms energy: -126.923679 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -364.764608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.764608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.924331 (E_RNA) where: Base-Base interactions energy: -265.357 where: short stacking energy: -85.074 Base-Backbone interact. energy: -0.321 local terms energy: -103.246123 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -582.534839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.534839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.772570 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.041 local terms energy: -159.613053 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.364 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: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -580.063361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.063361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.608623 (E_RNA) where: Base-Base interactions energy: -414.124 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.013 local terms energy: -166.471477 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.980 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: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -569.483411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.593385 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -158.639 Base-Backbone interact. energy: 0.666 local terms energy: -154.013514 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -51.104 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -540.442168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.442168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.539019 (E_RNA) where: Base-Base interactions energy: -401.918 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.052 local terms energy: -138.569033 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -45.703 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: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -516.987992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.987992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.583949 (E_RNA) where: Base-Base interactions energy: -367.815 where: short stacking energy: -133.838 Base-Backbone interact. energy: -0.373 local terms energy: -149.396441 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -519.584273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.584273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.428958 (E_RNA) where: Base-Base interactions energy: -378.587 where: short stacking energy: -136.087 Base-Backbone interact. energy: -0.611 local terms energy: -141.230917 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -489.264748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.264748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.791794 (E_RNA) where: Base-Base interactions energy: -354.320 where: short stacking energy: -139.814 Base-Backbone interact. energy: 0.480 local terms energy: -136.952036 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -478.098129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.098129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.874541 (E_RNA) where: Base-Base interactions energy: -347.012 where: short stacking energy: -118.172 Base-Backbone interact. energy: 0.226 local terms energy: -133.088717 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -460.715299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.715299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.827654 (E_RNA) where: Base-Base interactions energy: -337.631 where: short stacking energy: -120.890 Base-Backbone interact. energy: 0.376 local terms energy: -126.572391 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -362.333146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.333146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.114673 (E_RNA) where: Base-Base interactions energy: -271.150 where: short stacking energy: -102.808 Base-Backbone interact. energy: 0.316 local terms energy: -103.280360 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 11.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -589.589842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.589842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787602 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.000 local terms energy: -169.144427 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -49.522 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: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -584.954646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.954646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966197 (E_RNA) where: Base-Base interactions energy: -415.945 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.004 local terms energy: -169.016540 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -52.980 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: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -577.994798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.994798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.307514 (E_RNA) where: Base-Base interactions energy: -413.918 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.001 local terms energy: -164.389156 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -52.177 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: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -548.183632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479082 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.003 local terms energy: -148.234895 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -49.767 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: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -513.534158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.534158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.759126 (E_RNA) where: Base-Base interactions energy: -374.897 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.083 local terms energy: -139.778542 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -502.449614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.449614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.589641 (E_RNA) where: Base-Base interactions energy: -371.527 where: short stacking energy: -128.791 Base-Backbone interact. energy: 1.355 local terms energy: -133.417898 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 1.140 (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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -488.990728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.990728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.535913 (E_RNA) where: Base-Base interactions energy: -353.283 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.028 local terms energy: -139.224258 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -471.391693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.391693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.410220 (E_RNA) where: Base-Base interactions energy: -346.767 where: short stacking energy: -127.423 Base-Backbone interact. energy: -0.073 local terms energy: -125.570236 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -450.905041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.905041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.502803 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -117.829 Base-Backbone interact. energy: 0.451 local terms energy: -123.581772 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -361.537826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.537826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.723088 (E_RNA) where: Base-Base interactions energy: -269.513 where: short stacking energy: -87.935 Base-Backbone interact. energy: 0.416 local terms energy: -99.636067 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -582.325722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440445 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.002 local terms energy: -161.847320 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.249 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -580.162205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.162205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315362 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.000 local terms energy: -162.234413 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.472 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -575.818432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.818432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193962 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.001 local terms energy: -173.730309 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -50.277 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: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -548.743879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.743879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.045749 (E_RNA) where: Base-Base interactions energy: -402.488 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.046 local terms energy: -146.511648 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -48.603 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: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -521.060854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.060854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.144703 (E_RNA) where: Base-Base interactions energy: -382.257 where: short stacking energy: -143.431 Base-Backbone interact. energy: 3.839 local terms energy: -143.726302 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 1.084 (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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -486.430502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.430502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.581467 (E_RNA) where: Base-Base interactions energy: -357.937 where: short stacking energy: -132.911 Base-Backbone interact. energy: -0.029 local terms energy: -133.616078 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -509.719997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.719997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.133592 (E_RNA) where: Base-Base interactions energy: -368.639 where: short stacking energy: -130.860 Base-Backbone interact. energy: -0.328 local terms energy: -141.167208 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -38.290 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -470.326281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.326281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.630758 (E_RNA) where: Base-Base interactions energy: -348.493 where: short stacking energy: -122.894 Base-Backbone interact. energy: -0.098 local terms energy: -123.039539 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -457.782875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.782875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.013945 (E_RNA) where: Base-Base interactions energy: -337.164 where: short stacking energy: -127.434 Base-Backbone interact. energy: 1.969 local terms energy: -125.819223 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 3.231 (S_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: -395.363696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.363696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.361740 (E_RNA) where: Base-Base interactions energy: -293.479 where: short stacking energy: -105.365 Base-Backbone interact. energy: 1.071 local terms energy: -107.953922 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 4.998 (S_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: 194 Temperature: 0.900000 Total energy: -583.164298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.164298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.496795 (E_RNA) where: Base-Base interactions energy: -416.567 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.002 local terms energy: -166.927252 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.571 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -577.030478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.030478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.080880 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.001 local terms energy: -151.491651 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -48.704 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -581.889471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.889471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.160327 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.001 local terms energy: -161.861397 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -550.489705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.489705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.739427 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.007 local terms energy: -151.927818 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -49.544 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -523.819259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.819259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.376301 (E_RNA) where: Base-Base interactions energy: -387.526 where: short stacking energy: -143.102 Base-Backbone interact. energy: -0.058 local terms energy: -137.190885 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -481.918445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.918445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.139795 (E_RNA) where: Base-Base interactions energy: -345.950 where: short stacking energy: -125.092 Base-Backbone interact. energy: 0.330 local terms energy: -137.520159 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -517.090467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.090467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.779475 (E_RNA) where: Base-Base interactions energy: -385.638 where: short stacking energy: -138.470 Base-Backbone interact. energy: 2.026 local terms energy: -134.167768 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -39.765 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -479.372756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.372756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.185788 (E_RNA) where: Base-Base interactions energy: -353.729 where: short stacking energy: -121.455 Base-Backbone interact. energy: -0.224 local terms energy: -126.232549 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -39.110 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: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -461.125342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.125342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.951045 (E_RNA) where: Base-Base interactions energy: -328.357 where: short stacking energy: -127.005 Base-Backbone interact. energy: -0.085 local terms energy: -136.509294 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -347.487368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.487368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.115456 (E_RNA) where: Base-Base interactions energy: -267.609 where: short stacking energy: -98.990 Base-Backbone interact. energy: 1.376 local terms energy: -90.881928 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -583.377417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.377417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038292 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.281 local terms energy: -167.045930 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -584.535282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.535282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.715870 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.083 local terms energy: -171.779912 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -51.568 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -581.711167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.711167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.975071 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.001 local terms energy: -171.704330 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -53.272 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: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -533.754361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.754361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.062299 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.070 local terms energy: -142.396818 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -38.982 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -549.536391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.536391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.094896 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.103 local terms energy: -157.277836 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -51.548 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -502.727442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.727442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.331588 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -135.403 Base-Backbone interact. energy: 0.147 local terms energy: -127.776197 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -38.177 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: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -471.039866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.039866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.518673 (E_RNA) where: Base-Base interactions energy: -339.859 where: short stacking energy: -121.044 Base-Backbone interact. energy: -0.382 local terms energy: -132.277722 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -489.838287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.838287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.429264 (E_RNA) where: Base-Base interactions energy: -358.376 where: short stacking energy: -129.347 Base-Backbone interact. energy: -0.183 local terms energy: -133.870411 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -465.846260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.846260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.141583 (E_RNA) where: Base-Base interactions energy: -330.014 where: short stacking energy: -125.532 Base-Backbone interact. energy: -0.101 local terms energy: -140.027242 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -366.228732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.228732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.405669 (E_RNA) where: Base-Base interactions energy: -272.582 where: short stacking energy: -109.244 Base-Backbone interact. energy: 1.030 local terms energy: -102.853913 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -590.801098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.801098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.208556 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.001 local terms energy: -168.590743 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -51.822 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -571.986979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.986979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.140909 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.009 local terms energy: -164.212740 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.551 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -576.186566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.186566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.382901 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.004 local terms energy: -161.617858 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -51.818 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -522.028602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.028602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.590784 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -148.971 Base-Backbone interact. energy: 5.962 local terms energy: -132.704824 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -544.688603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.688603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.186391 (E_RNA) where: Base-Base interactions energy: -398.243 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.258 local terms energy: -146.685490 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -49.401 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: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -496.418210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.418210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.204990 (E_RNA) where: Base-Base interactions energy: -374.794 where: short stacking energy: -131.293 Base-Backbone interact. energy: -0.402 local terms energy: -124.009334 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -486.067903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.067903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.796493 (E_RNA) where: Base-Base interactions energy: -355.525 where: short stacking energy: -132.400 Base-Backbone interact. energy: 1.158 local terms energy: -134.429520 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -462.174183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.174183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.558840 (E_RNA) where: Base-Base interactions energy: -331.687 where: short stacking energy: -116.704 Base-Backbone interact. energy: -0.023 local terms energy: -131.848819 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -478.130884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.130884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.654328 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -137.001 Base-Backbone interact. energy: 0.192 local terms energy: -106.255944 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -37.461 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -362.534816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.534816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.830168 (E_RNA) where: Base-Base interactions energy: -267.063 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.870 local terms energy: -108.897012 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 14.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -587.188270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.368608 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.001 local terms energy: -160.628739 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -50.499 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: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -582.150355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274057 (E_RNA) where: Base-Base interactions energy: -421.114 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.001 local terms energy: -161.159377 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -51.578 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: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -561.179363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.179363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594386 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.006 local terms energy: -153.836171 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -528.095171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.095171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.586721 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -142.566 Base-Backbone interact. energy: -0.058 local terms energy: -139.825771 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -541.879542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.879542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.109332 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.042 local terms energy: -140.430785 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -48.221 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: 197 Temperature: 1.150000 Total energy: -497.632585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.632585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.087107 (E_RNA) where: Base-Base interactions energy: -367.220 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.861 local terms energy: -132.006564 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -470.435449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.435449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.982483 (E_RNA) where: Base-Base interactions energy: -347.973 where: short stacking energy: -128.062 Base-Backbone interact. energy: -0.042 local terms energy: -128.365735 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -471.708622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.708622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.950808 (E_RNA) where: Base-Base interactions energy: -347.769 where: short stacking energy: -125.040 Base-Backbone interact. energy: 2.561 local terms energy: -130.742690 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -455.339754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.339754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.952680 (E_RNA) where: Base-Base interactions energy: -333.086 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.590 local terms energy: -123.276655 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -357.088752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.088752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.505608 (E_RNA) where: Base-Base interactions energy: -263.185 where: short stacking energy: -106.583 Base-Backbone interact. energy: 1.938 local terms energy: -108.258137 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 12.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -581.506519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.506519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.679920 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.006 local terms energy: -156.225488 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -47.928 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -570.092504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.092504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.672188 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.031 local terms energy: -163.464568 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.901 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: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -571.134572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.134572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.614941 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.281 local terms energy: -153.929375 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.695 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: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -524.751948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.751948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.099568 (E_RNA) where: Base-Base interactions energy: -387.702 where: short stacking energy: -145.328 Base-Backbone interact. energy: 2.372 local terms energy: -139.769480 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -39.836 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: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -551.994353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.994353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.173838 (E_RNA) where: Base-Base interactions energy: -410.304 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.043 local terms energy: -141.827566 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.815 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: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -496.864445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.864445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.616104 (E_RNA) where: Base-Base interactions energy: -364.879 where: short stacking energy: -124.999 Base-Backbone interact. energy: 4.522 local terms energy: -137.259317 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -459.856101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.856101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.972717 (E_RNA) where: Base-Base interactions energy: -336.275 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.079 local terms energy: -128.618460 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -481.606873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.606873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.440127 (E_RNA) where: Base-Base interactions energy: -366.102 where: short stacking energy: -135.450 Base-Backbone interact. energy: 0.325 local terms energy: -119.032016 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -442.475351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.475351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.140647 (E_RNA) where: Base-Base interactions energy: -329.174 where: short stacking energy: -118.501 Base-Backbone interact. energy: -0.154 local terms energy: -114.812662 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -315.619586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.619586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.650519 (E_RNA) where: Base-Base interactions energy: -239.160 where: short stacking energy: -92.689 Base-Backbone interact. energy: 0.443 local terms energy: -89.932945 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 13.031 (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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -576.662475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.662475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787597 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.123 local terms energy: -157.185754 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -51.436 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: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -573.452610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.452610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.042163 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.004 local terms energy: -164.173922 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.424 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -567.221334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.221334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.461558 (E_RNA) where: Base-Base interactions energy: -408.533 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.001 local terms energy: -158.928448 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -47.948 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -541.254039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.254039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.336838 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -148.496 Base-Backbone interact. energy: 1.720 local terms energy: -143.480611 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -551.984783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.984783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.471995 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.003 local terms energy: -140.015824 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.738 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: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -499.778424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.778424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.414574 (E_RNA) where: Base-Base interactions energy: -362.281 where: short stacking energy: -134.020 Base-Backbone interact. energy: -2.460 local terms energy: -136.673729 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -473.242463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.242463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.959502 (E_RNA) where: Base-Base interactions energy: -340.470 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.122 local terms energy: -135.367263 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -483.084418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.084418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.931819 (E_RNA) where: Base-Base interactions energy: -356.087 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.090 local terms energy: -127.754841 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -445.317121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.317121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.824918 (E_RNA) where: Base-Base interactions energy: -324.756 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.938 local terms energy: -122.130882 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 2.508 (S_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: 199 Temperature: 1.350000 Total energy: -350.726221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.726221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.825683 (E_RNA) where: Base-Base interactions energy: -259.145 where: short stacking energy: -99.809 Base-Backbone interact. energy: 4.989 local terms energy: -105.670471 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 9.099 (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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -576.078992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.214927 (E_RNA) where: Base-Base interactions energy: -425.022 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.166 local terms energy: -151.026437 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -51.496 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -574.464534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.464534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.811026 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.008 local terms energy: -168.791420 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -50.354 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -566.866718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.152534 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.283 local terms energy: -154.114682 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -46.326 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: 200 Temperature: 1.050000 Total energy: -532.145345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.145345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.676091 (E_RNA) where: Base-Base interactions energy: -391.861 where: short stacking energy: -146.134 Base-Backbone interact. energy: 1.393 local terms energy: -142.651257 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -549.346284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.346284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.745524 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.005 local terms energy: -149.134713 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -50.722 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: 200 Temperature: 1.150000 Total energy: -505.825938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.825938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.280914 (E_RNA) where: Base-Base interactions energy: -377.934 where: short stacking energy: -133.677 Base-Backbone interact. energy: 0.598 local terms energy: -128.945308 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -467.051607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.051607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.932224 (E_RNA) where: Base-Base interactions energy: -327.127 where: short stacking energy: -118.070 Base-Backbone interact. energy: -1.120 local terms energy: -143.684296 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 4.881 (S_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: 200 Temperature: 1.250000 Total energy: -478.866414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.866414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.709859 (E_RNA) where: Base-Base interactions energy: -346.402 where: short stacking energy: -121.494 Base-Backbone interact. energy: 2.560 local terms energy: -136.867915 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -365.129786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.129786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.230680 (E_RNA) where: Base-Base interactions energy: -273.193 where: short stacking energy: -100.918 Base-Backbone interact. energy: 6.133 local terms energy: -103.170329 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -444.925313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.925313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.439892 (E_RNA) where: Base-Base interactions energy: -326.977 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.230 local terms energy: -121.233013 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -589.103368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.103368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.192061 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.000 local terms energy: -164.323304 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -49.943 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: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -577.023402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.023402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.276170 (E_RNA) where: Base-Base interactions energy: -419.099 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.018 local terms energy: -158.158579 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.270 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -578.515417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.515417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.610266 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.004 local terms energy: -169.357947 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.245 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -552.425597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.425597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.544118 (E_RNA) where: Base-Base interactions energy: -397.783 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.216 local terms energy: -154.545615 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.592 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: 201 Temperature: 1.100000 Total energy: -523.943308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.943308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.016135 (E_RNA) where: Base-Base interactions energy: -387.033 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.047 local terms energy: -137.809783 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -512.444625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.444625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.565562 (E_RNA) where: Base-Base interactions energy: -364.495 where: short stacking energy: -129.043 Base-Backbone interact. energy: 1.438 local terms energy: -150.507815 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 1.121 (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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -487.243886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.243886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.458543 (E_RNA) where: Base-Base interactions energy: -360.074 where: short stacking energy: -138.266 Base-Backbone interact. energy: 2.706 local terms energy: -131.089755 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -476.855140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.855140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.217180 (E_RNA) where: Base-Base interactions energy: -344.259 where: short stacking energy: -122.482 Base-Backbone interact. energy: -0.617 local terms energy: -135.340764 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -367.148953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.148953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.153848 (E_RNA) where: Base-Base interactions energy: -258.717 where: short stacking energy: -96.863 Base-Backbone interact. energy: 0.750 local terms energy: -116.187240 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -426.335093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.335093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.057890 (E_RNA) where: Base-Base interactions energy: -314.707 where: short stacking energy: -116.386 Base-Backbone interact. energy: 0.904 local terms energy: -118.570249 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -588.858933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.858933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.996342 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.001 local terms energy: -167.150431 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -51.994 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: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -576.499904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.499904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.588099 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.003 local terms energy: -160.373493 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.371 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -568.642149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901192 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.001 local terms energy: -162.357901 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.255 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: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -554.185982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.353411 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -147.821 Base-Backbone interact. energy: -0.002 local terms energy: -153.242347 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.737 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -518.963172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.963172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.537172 (E_RNA) where: Base-Base interactions energy: -365.724 where: short stacking energy: -133.082 Base-Backbone interact. energy: 3.018 local terms energy: -156.830811 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -42.426 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: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -520.129840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.129840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.922886 (E_RNA) where: Base-Base interactions energy: -380.374 where: short stacking energy: -145.412 Base-Backbone interact. energy: -0.051 local terms energy: -140.497876 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -485.915884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.915884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.232339 (E_RNA) where: Base-Base interactions energy: -359.972 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.998 local terms energy: -126.262925 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -468.290442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.290442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.045670 (E_RNA) where: Base-Base interactions energy: -347.345 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.436 local terms energy: -125.264093 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -36.541 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -443.522572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.522572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.295886 (E_RNA) where: Base-Base interactions energy: -324.854 where: short stacking energy: -116.736 Base-Backbone interact. energy: -0.629 local terms energy: -121.813078 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -345.847771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.847771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.228544 (E_RNA) where: Base-Base interactions energy: -259.116 where: short stacking energy: -95.365 Base-Backbone interact. energy: -0.101 local terms energy: -98.011595 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 11.381 (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: 203 Temperature: 0.900000 Total energy: -577.009587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.009587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383185 (E_RNA) where: Base-Base interactions energy: -412.656 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.001 local terms energy: -164.725615 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.528 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: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -586.718994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961405 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.294 local terms energy: -163.396701 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -50.303 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -574.442317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.442317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.670526 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.000 local terms energy: -159.101798 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -52.878 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: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -549.414908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.414908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.627238 (E_RNA) where: Base-Base interactions energy: -411.008 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.239 local terms energy: -138.381010 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.822 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: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -517.224903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.224903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.764270 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -140.084 Base-Backbone interact. energy: 0.213 local terms energy: -135.847294 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -40.429 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -488.988325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.988325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.297529 (E_RNA) where: Base-Base interactions energy: -353.459 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.958 local terms energy: -137.880683 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 3.309 (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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -508.572744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.572744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.129270 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -147.337 Base-Backbone interact. energy: -0.081 local terms energy: -126.955512 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -40.061 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -441.976207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.976207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.532551 (E_RNA) where: Base-Base interactions energy: -325.552 where: short stacking energy: -117.855 Base-Backbone interact. energy: 1.451 local terms energy: -121.909364 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -462.015836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.015836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.532061 (E_RNA) where: Base-Base interactions energy: -339.610 where: short stacking energy: -130.412 Base-Backbone interact. energy: 1.673 local terms energy: -127.595797 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -328.697080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.697080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.249034 (E_RNA) where: Base-Base interactions energy: -240.255 where: short stacking energy: -84.971 Base-Backbone interact. energy: 1.453 local terms energy: -98.603337 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -589.376297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.376297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.737748 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.002 local terms energy: -167.124519 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -52.493 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: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -570.851755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.851755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.142292 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.003 local terms energy: -159.970069 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -46.657 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: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -569.892596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311695 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.001 local terms energy: -158.160798 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -561.278152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.278152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603959 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.222 local terms energy: -157.366922 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -47.951 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -486.403270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.403270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.937058 (E_RNA) where: Base-Base interactions energy: -357.900 where: short stacking energy: -135.448 Base-Backbone interact. energy: 0.449 local terms energy: -130.486276 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -514.494616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.494616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.414119 (E_RNA) where: Base-Base interactions energy: -376.627 where: short stacking energy: -140.665 Base-Backbone interact. energy: 4.042 local terms energy: -142.828971 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -464.153164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.153164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.111531 (E_RNA) where: Base-Base interactions energy: -338.497 where: short stacking energy: -124.658 Base-Backbone interact. energy: -0.048 local terms energy: -127.566705 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -512.739106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.739106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.746179 (E_RNA) where: Base-Base interactions energy: -381.707 where: short stacking energy: -146.030 Base-Backbone interact. energy: 0.536 local terms energy: -132.575086 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -475.395878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.395878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.618788 (E_RNA) where: Base-Base interactions energy: -343.333 where: short stacking energy: -120.464 Base-Backbone interact. energy: -0.243 local terms energy: -133.042559 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 1.223 (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: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -351.191695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.191695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.174361 (E_RNA) where: Base-Base interactions energy: -262.852 where: short stacking energy: -101.001 Base-Backbone interact. energy: 2.738 local terms energy: -110.059869 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 18.983 (S_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: 205 Temperature: 0.900000 Total energy: -579.009423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.009423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.245374 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -155.316 Base-Backbone interact. energy: 0.015 local terms energy: -169.479957 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -48.992 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: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -576.728275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.728275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.086421 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.004 local terms energy: -161.723534 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.551 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -570.417907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.417907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515981 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.000 local terms energy: -161.355148 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.972 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: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -559.196480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.196480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.472161 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.001 local terms energy: -159.363525 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -47.912 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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -486.839116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.839116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.839326 (E_RNA) where: Base-Base interactions energy: -366.026 where: short stacking energy: -132.658 Base-Backbone interact. energy: 4.564 local terms energy: -127.377376 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -495.532968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.532968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.987906 (E_RNA) where: Base-Base interactions energy: -363.499 where: short stacking energy: -127.046 Base-Backbone interact. energy: 0.938 local terms energy: -136.426316 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -456.703530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.703530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.642456 (E_RNA) where: Base-Base interactions energy: -342.010 where: short stacking energy: -131.747 Base-Backbone interact. energy: 1.024 local terms energy: -120.656434 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -484.935727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.935727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.562432 (E_RNA) where: Base-Base interactions energy: -353.475 where: short stacking energy: -124.604 Base-Backbone interact. energy: 1.635 local terms energy: -134.722480 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -501.012479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.012479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.374260 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.010 local terms energy: -124.037328 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -42.358 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: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -349.504561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.504561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.253039 (E_RNA) where: Base-Base interactions energy: -264.140 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.848 local terms energy: -98.264481 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 13.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -579.102631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.102631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485462 (E_RNA) where: Base-Base interactions energy: -419.049 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.241 local terms energy: -160.194800 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.026 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -575.640492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.640492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.853258 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.297 local terms energy: -163.219851 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -51.877 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: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -569.463350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.463350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.738339 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.003 local terms energy: -155.525248 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -49.970 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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -567.582160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850056 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.003 local terms energy: -159.526458 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -46.786 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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -529.311709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.311709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.881261 (E_RNA) where: Base-Base interactions energy: -391.119 where: short stacking energy: -139.844 Base-Backbone interact. energy: 5.514 local terms energy: -144.276607 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -41.393 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -490.032093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.032093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.034313 (E_RNA) where: Base-Base interactions energy: -355.115 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.727 local terms energy: -136.192110 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -451.740720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.740720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.387953 (E_RNA) where: Base-Base interactions energy: -334.601 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.051 local terms energy: -119.735638 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -465.495253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.495253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.564578 (E_RNA) where: Base-Base interactions energy: -336.467 where: short stacking energy: -124.582 Base-Backbone interact. energy: -0.631 local terms energy: -132.466621 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 4.069 (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: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -502.603766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.603766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.143181 (E_RNA) where: Base-Base interactions energy: -378.317 where: short stacking energy: -141.256 Base-Backbone interact. energy: 0.954 local terms energy: -126.132172 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -348.364852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.364852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.602149 (E_RNA) where: Base-Base interactions energy: -267.269 where: short stacking energy: -92.954 Base-Backbone interact. energy: 2.387 local terms energy: -90.719413 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -580.864082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.864082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.107771 (E_RNA) where: Base-Base interactions energy: -422.408 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.000 local terms energy: -158.699892 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.739 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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -577.463442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.463442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.684503 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.003 local terms energy: -156.094434 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -48.964 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -572.930416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251771 (E_RNA) where: Base-Base interactions energy: -408.699 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.009 local terms energy: -164.543847 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.566 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -563.627524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.627524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.003848 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.001 local terms energy: -147.370037 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -46.282 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -519.444190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.444190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.033798 (E_RNA) where: Base-Base interactions energy: -375.973 where: short stacking energy: -132.869 Base-Backbone interact. energy: 1.215 local terms energy: -145.275680 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -38.613 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -489.217561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.217561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.234869 (E_RNA) where: Base-Base interactions energy: -357.651 where: short stacking energy: -122.209 Base-Backbone interact. energy: 4.228 local terms energy: -136.812585 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -474.719361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.719361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.396928 (E_RNA) where: Base-Base interactions energy: -347.909 where: short stacking energy: -126.651 Base-Backbone interact. energy: 0.609 local terms energy: -129.096964 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -504.813538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.813538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.520369 (E_RNA) where: Base-Base interactions energy: -364.879 where: short stacking energy: -138.015 Base-Backbone interact. energy: -0.063 local terms energy: -140.579151 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -40.842 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -447.112539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.112539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.726566 (E_RNA) where: Base-Base interactions energy: -337.637 where: short stacking energy: -130.952 Base-Backbone interact. energy: 3.638 local terms energy: -115.727720 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -330.940377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.940377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.131472 (E_RNA) where: Base-Base interactions energy: -240.335 where: short stacking energy: -93.017 Base-Backbone interact. energy: 1.844 local terms energy: -107.639873 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 15.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -585.183955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.183955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612823 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.000 local terms energy: -171.418340 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -583.036637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.074009 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.747 local terms energy: -163.794668 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -50.133 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -569.156667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.156667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.653469 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.000 local terms energy: -167.734030 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.035 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: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -575.965037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.965037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.170936 (E_RNA) where: Base-Base interactions energy: -422.830 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.123 local terms energy: -153.218330 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.786 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -499.304710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.304710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.169469 (E_RNA) where: Base-Base interactions energy: -363.160 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.451 local terms energy: -137.558752 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -510.019325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.019325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.129646 (E_RNA) where: Base-Base interactions energy: -362.080 where: short stacking energy: -132.055 Base-Backbone interact. energy: -0.579 local terms energy: -149.470437 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -517.891193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.891193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.165312 (E_RNA) where: Base-Base interactions energy: -381.593 where: short stacking energy: -143.293 Base-Backbone interact. energy: 4.630 local terms energy: -141.202535 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -42.546 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: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -459.130520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.130520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.810965 (E_RNA) where: Base-Base interactions energy: -325.683 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.180 local terms energy: -135.947637 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -459.450771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.450771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.906130 (E_RNA) where: Base-Base interactions energy: -337.971 where: short stacking energy: -123.875 Base-Backbone interact. energy: -0.269 local terms energy: -124.666432 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 3.455 (S_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: -365.176723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.176723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.959774 (E_RNA) where: Base-Base interactions energy: -272.832 where: short stacking energy: -102.712 Base-Backbone interact. energy: -1.261 local terms energy: -104.726601 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -585.810924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.810924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.796670 (E_RNA) where: Base-Base interactions energy: -415.711 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.244 local terms energy: -170.841734 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -586.457526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.457526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635475 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.412 local terms energy: -167.688146 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.250 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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -563.731898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.817329 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.013 local terms energy: -157.239396 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.073 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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -568.437794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.034121 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.002 local terms energy: -161.551800 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -506.570837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.570837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.790465 (E_RNA) where: Base-Base interactions energy: -367.530 where: short stacking energy: -131.502 Base-Backbone interact. energy: 0.365 local terms energy: -142.625348 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 3.220 (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: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -517.741281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.741281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.038519 (E_RNA) where: Base-Base interactions energy: -389.269 where: short stacking energy: -147.735 Base-Backbone interact. energy: 1.607 local terms energy: -130.376665 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -40.528 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: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -502.644088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.644088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.081077 (E_RNA) where: Base-Base interactions energy: -353.713 where: short stacking energy: -131.732 Base-Backbone interact. energy: -1.504 local terms energy: -153.864263 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -453.157459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.157459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.466366 (E_RNA) where: Base-Base interactions energy: -333.521 where: short stacking energy: -117.010 Base-Backbone interact. energy: -0.054 local terms energy: -122.891081 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -442.807073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.807073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.900515 (E_RNA) where: Base-Base interactions energy: -316.350 where: short stacking energy: -115.764 Base-Backbone interact. energy: -0.586 local terms energy: -126.964240 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 1.093 (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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -321.472527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.472527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.933127 (E_RNA) where: Base-Base interactions energy: -238.751 where: short stacking energy: -80.487 Base-Backbone interact. energy: 0.011 local terms energy: -94.192607 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 11.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -590.478543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.478543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.658204 (E_RNA) where: Base-Base interactions energy: -415.162 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.004 local terms energy: -175.491388 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -51.999 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -580.285710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.285710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.774099 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.000 local terms energy: -163.855567 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -50.250 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: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -585.540871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.678616 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.001 local terms energy: -157.869632 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.493 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -571.623197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.623197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.065799 (E_RNA) where: Base-Base interactions energy: -408.969 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.157 local terms energy: -162.940219 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.709 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -489.218519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.218519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.561354 (E_RNA) where: Base-Base interactions energy: -362.300 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.801 local terms energy: -130.408127 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -497.539937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.539937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.354033 (E_RNA) where: Base-Base interactions energy: -368.346 where: short stacking energy: -138.687 Base-Backbone interact. energy: 1.342 local terms energy: -132.349586 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -512.092690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.092690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.336857 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -142.661 Base-Backbone interact. energy: -1.701 local terms energy: -135.995492 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -38.044 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: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -455.525417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.525417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.561138 (E_RNA) where: Base-Base interactions energy: -339.091 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.025 local terms energy: -118.445731 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -458.881003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.881003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.354973 (E_RNA) where: Base-Base interactions energy: -330.476 where: short stacking energy: -129.824 Base-Backbone interact. energy: -0.305 local terms energy: -135.573942 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -341.679188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.679188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.269212 (E_RNA) where: Base-Base interactions energy: -247.675 where: short stacking energy: -91.692 Base-Backbone interact. energy: -1.065 local terms energy: -106.529212 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 13.590 (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: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -583.703431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.703431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.887628 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.298 local terms energy: -157.082668 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.811 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: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -571.077161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.077161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.342064 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.041 local terms energy: -158.328459 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.869 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: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -582.240737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.449009 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.124 local terms energy: -168.021090 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.754 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -562.871027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.871027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974729 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.001 local terms energy: -157.629658 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.427 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -499.392512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.392512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.407841 (E_RNA) where: Base-Base interactions energy: -359.264 where: short stacking energy: -126.657 Base-Backbone interact. energy: -0.489 local terms energy: -141.035415 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -528.509362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.509362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.775356 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -140.939 Base-Backbone interact. energy: -0.266 local terms energy: -133.904512 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -40.201 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: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -503.941483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.941483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.952481 (E_RNA) where: Base-Base interactions energy: -365.278 where: short stacking energy: -128.938 Base-Backbone interact. energy: 3.419 local terms energy: -143.093761 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -472.466940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.466940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.475798 (E_RNA) where: Base-Base interactions energy: -351.592 where: short stacking energy: -124.572 Base-Backbone interact. energy: 0.176 local terms energy: -123.059649 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -457.044318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.044318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.973264 (E_RNA) where: Base-Base interactions energy: -329.214 where: short stacking energy: -128.061 Base-Backbone interact. energy: -0.340 local terms energy: -130.418834 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -335.497236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.497236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.175669 (E_RNA) where: Base-Base interactions energy: -251.175 where: short stacking energy: -84.913 Base-Backbone interact. energy: -0.474 local terms energy: -93.268207 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -587.871126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.871126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.046161 (E_RNA) where: Base-Base interactions energy: -421.432 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.122 local terms energy: -167.018132 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -572.306235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.306235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.415410 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.002 local terms energy: -148.435479 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -51.070 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: 212 Temperature: 1.000000 Total energy: -559.946630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.946630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.404936 (E_RNA) where: Base-Base interactions energy: -415.687 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.001 local terms energy: -144.716748 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -48.947 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -569.870597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.870597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.983180 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.632 local terms energy: -156.828312 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -533.999825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.999825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.337768 (E_RNA) where: Base-Base interactions energy: -381.206 where: short stacking energy: -135.093 Base-Backbone interact. energy: -1.208 local terms energy: -151.923965 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -41.379 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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -508.205445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.205445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.339011 (E_RNA) where: Base-Base interactions energy: -368.384 where: short stacking energy: -138.933 Base-Backbone interact. energy: 4.225 local terms energy: -146.252617 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -481.742245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.742245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.901157 (E_RNA) where: Base-Base interactions energy: -346.218 where: short stacking energy: -135.349 Base-Backbone interact. energy: 0.186 local terms energy: -139.868468 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -502.318832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.318832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.230558 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -135.459 Base-Backbone interact. energy: 2.961 local terms energy: -140.041321 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -40.934 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -456.600018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.600018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.708665 (E_RNA) where: Base-Base interactions energy: -324.160 where: short stacking energy: -116.342 Base-Backbone interact. energy: -0.780 local terms energy: -135.768796 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 4.109 (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: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -381.295614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.295614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.464268 (E_RNA) where: Base-Base interactions energy: -285.741 where: short stacking energy: -92.502 Base-Backbone interact. energy: 3.018 local terms energy: -101.304779 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -584.527046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.527046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.552195 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.001 local terms energy: -168.558546 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -567.820052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.820052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330887 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.001 local terms energy: -154.525014 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -49.581 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -576.652808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.652808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.339411 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.000 local terms energy: -159.423485 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -49.637 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: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -569.977738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.977738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.344816 (E_RNA) where: Base-Base interactions energy: -409.269 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.000 local terms energy: -161.075718 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -52.600 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -521.486052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.486052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.750193 (E_RNA) where: Base-Base interactions energy: -381.924 where: short stacking energy: -138.817 Base-Backbone interact. energy: -0.168 local terms energy: -139.657834 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -40.858 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -476.663244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.663244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.684632 (E_RNA) where: Base-Base interactions energy: -348.871 where: short stacking energy: -126.205 Base-Backbone interact. energy: -0.091 local terms energy: -129.722211 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -503.341336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.341336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.147462 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -136.124 Base-Backbone interact. energy: 1.265 local terms energy: -128.753789 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -463.081067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.081067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.001166 (E_RNA) where: Base-Base interactions energy: -340.223 where: short stacking energy: -130.856 Base-Backbone interact. energy: -0.716 local terms energy: -127.062060 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -481.410145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.410145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.632045 (E_RNA) where: Base-Base interactions energy: -351.445 where: short stacking energy: -125.264 Base-Backbone interact. energy: 0.100 local terms energy: -131.287058 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -39.382 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -377.205766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.205766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.131739 (E_RNA) where: Base-Base interactions energy: -278.658 where: short stacking energy: -93.556 Base-Backbone interact. energy: 1.178 local terms energy: -103.651840 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -586.560017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.866565 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.001 local terms energy: -169.977323 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -53.328 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -568.089433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.104116 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.244 local terms energy: -157.709999 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -48.929 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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -579.577635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.577635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746314 (E_RNA) where: Base-Base interactions energy: -409.907 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.293 local terms energy: -169.546597 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -53.640 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -561.038204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.038204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.340045 (E_RNA) where: Base-Base interactions energy: -409.175 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.003 local terms energy: -152.161803 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -47.998 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: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -518.731594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.731594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.309250 (E_RNA) where: Base-Base interactions energy: -371.808 where: short stacking energy: -136.635 Base-Backbone interact. energy: -0.054 local terms energy: -147.446728 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -38.939 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: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -503.658234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.658234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.508741 (E_RNA) where: Base-Base interactions energy: -361.836 where: short stacking energy: -136.131 Base-Backbone interact. energy: -0.124 local terms energy: -143.548867 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -496.585850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.585850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.252814 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -137.988 Base-Backbone interact. energy: -0.840 local terms energy: -132.662298 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -477.689672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.689672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.912785 (E_RNA) where: Base-Base interactions energy: -350.804 where: short stacking energy: -127.928 Base-Backbone interact. energy: -0.244 local terms energy: -127.864310 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 1.223 (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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -472.956075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.956075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.650577 (E_RNA) where: Base-Base interactions energy: -345.476 where: short stacking energy: -128.164 Base-Backbone interact. energy: 0.023 local terms energy: -129.197563 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -375.275194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.275194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.918913 (E_RNA) where: Base-Base interactions energy: -280.868 where: short stacking energy: -103.611 Base-Backbone interact. energy: -0.390 local terms energy: -100.661255 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -584.966747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.218911 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.157 local terms energy: -160.688024 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.354 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: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -573.506448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.506448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.669812 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.002 local terms energy: -157.085865 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -52.709 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: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -562.655754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.655754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.832912 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.239 local terms energy: -156.773239 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.631 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: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -519.779910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.779910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.549107 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -144.430 Base-Backbone interact. energy: 0.876 local terms energy: -142.175240 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -552.818108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.818108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.101273 (E_RNA) where: Base-Base interactions energy: -402.340 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.001 local terms energy: -150.760371 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.993 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -514.901552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.901552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.437276 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -143.339 Base-Backbone interact. energy: -1.066 local terms energy: -136.841926 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -40.819 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -488.952290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.952290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.261898 (E_RNA) where: Base-Base interactions energy: -352.599 where: short stacking energy: -133.282 Base-Backbone interact. energy: 2.845 local terms energy: -141.508067 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -454.134802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.134802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.375776 (E_RNA) where: Base-Base interactions energy: -329.875 where: short stacking energy: -126.224 Base-Backbone interact. energy: 0.452 local terms energy: -130.996458 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -467.359909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.359909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.192141 (E_RNA) where: Base-Base interactions energy: -352.235 where: short stacking energy: -129.047 Base-Backbone interact. energy: 2.050 local terms energy: -118.007136 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.832 (S_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: 215 Temperature: 1.350000 Total energy: -371.187148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.187148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.952276 (E_RNA) where: Base-Base interactions energy: -264.497 where: short stacking energy: -96.877 Base-Backbone interact. energy: 8.699 local terms energy: -122.154266 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -587.413421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.413421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.743047 (E_RNA) where: Base-Base interactions energy: -416.140 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.002 local terms energy: -171.601030 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.475 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: 216 Temperature: 0.950000 Total energy: -584.333190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442926 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.001 local terms energy: -166.158959 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -561.289193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.681211 (E_RNA) where: Base-Base interactions energy: -399.859 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.000 local terms energy: -161.821568 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -48.678 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: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -534.231709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.231709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.441248 (E_RNA) where: Base-Base interactions energy: -397.230 where: short stacking energy: -148.306 Base-Backbone interact. energy: -1.233 local terms energy: -135.978217 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -40.123 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -520.523586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.523586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.980126 (E_RNA) where: Base-Base interactions energy: -379.543 where: short stacking energy: -140.700 Base-Backbone interact. energy: 1.049 local terms energy: -143.036328 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -544.443249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.443249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.821387 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.001 local terms energy: -141.881979 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -45.505 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: 216 Temperature: 1.200000 Total energy: -488.228517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.228517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.118382 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -131.670 Base-Backbone interact. energy: 0.230 local terms energy: -122.485523 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -482.715732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.715732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.266526 (E_RNA) where: Base-Base interactions energy: -354.679 where: short stacking energy: -135.355 Base-Backbone interact. energy: -0.182 local terms energy: -130.405651 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -453.652961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.652961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.745550 (E_RNA) where: Base-Base interactions energy: -332.252 where: short stacking energy: -118.748 Base-Backbone interact. energy: -1.106 local terms energy: -122.387712 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -385.690336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.690336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.012561 (E_RNA) where: Base-Base interactions energy: -294.723 where: short stacking energy: -108.621 Base-Backbone interact. energy: 8.959 local terms energy: -106.248299 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -582.453192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517369 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.001 local terms energy: -155.750766 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -50.976 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: 217 Temperature: 0.950000 Total energy: -576.582330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792773 (E_RNA) where: Base-Base interactions energy: -415.528 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.413 local terms energy: -160.851982 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -51.788 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: 217 Temperature: 1.000000 Total energy: -572.627787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804589 (E_RNA) where: Base-Base interactions energy: -417.552 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.001 local terms energy: -155.251583 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -52.041 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: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -530.509592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.509592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.077099 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -141.607 Base-Backbone interact. energy: -0.052 local terms energy: -144.884675 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -513.437069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.437069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.791592 (E_RNA) where: Base-Base interactions energy: -371.546 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.061 local terms energy: -142.184453 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -37.318 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: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -530.435427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.435427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.666419 (E_RNA) where: Base-Base interactions energy: -389.198 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.008 local terms energy: -141.460938 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -45.923 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -489.625676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.625676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.318979 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -129.655 Base-Backbone interact. energy: 0.357 local terms energy: -126.461314 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -38.381 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -466.310555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.310555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.765970 (E_RNA) where: Base-Base interactions energy: -343.121 where: short stacking energy: -118.775 Base-Backbone interact. energy: -0.227 local terms energy: -127.142096 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -509.269741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.269741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.830526 (E_RNA) where: Base-Base interactions energy: -390.281 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.026 local terms energy: -119.523588 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -400.528453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.528453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.278814 (E_RNA) where: Base-Base interactions energy: -290.329 where: short stacking energy: -110.027 Base-Backbone interact. energy: 1.227 local terms energy: -113.176878 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -582.599795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.599795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928922 (E_RNA) where: Base-Base interactions energy: -416.144 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.041 local terms energy: -166.743305 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -50.311 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -575.747623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.747623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914946 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.001 local terms energy: -160.038882 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.542 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: 218 Temperature: 1.000000 Total energy: -574.740253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.740253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.869024 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.001 local terms energy: -156.447561 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -51.552 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: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -528.402498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.402498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.200273 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -139.516 Base-Backbone interact. energy: 0.326 local terms energy: -146.956480 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.798 (S_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: 218 Temperature: 1.100000 Total energy: -542.837718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.837718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.982512 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.001 local terms energy: -142.938181 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -45.761 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -499.722867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.722867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.655187 (E_RNA) where: Base-Base interactions energy: -363.249 where: short stacking energy: -134.209 Base-Backbone interact. energy: 0.270 local terms energy: -137.675875 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -485.311247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.311247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.242518 (E_RNA) where: Base-Base interactions energy: -347.556 where: short stacking energy: -122.577 Base-Backbone interact. energy: 0.148 local terms energy: -138.834551 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -464.768570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.768570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.145317 (E_RNA) where: Base-Base interactions energy: -345.468 where: short stacking energy: -129.978 Base-Backbone interact. energy: -1.682 local terms energy: -123.811857 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -511.016271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.016271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.364727 (E_RNA) where: Base-Base interactions energy: -380.954 where: short stacking energy: -140.479 Base-Backbone interact. energy: -0.002 local terms energy: -130.408364 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -44.921 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -371.505742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.505742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.009029 (E_RNA) where: Base-Base interactions energy: -283.448 where: short stacking energy: -103.932 Base-Backbone interact. energy: 2.057 local terms energy: -95.618367 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -584.253111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.253111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.478189 (E_RNA) where: Base-Base interactions energy: -425.153 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.043 local terms energy: -159.281473 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.462 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -567.202933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.202933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.795905 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.001 local terms energy: -156.411888 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -47.804 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: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -571.328319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.328319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.491072 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.004 local terms energy: -159.149989 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.447 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: 219 Temperature: 1.050000 Total energy: -548.875100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.875100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.238959 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.635 local terms energy: -150.436429 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.364 (S_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: 219 Temperature: 1.100000 Total energy: -514.872530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.872530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.997315 (E_RNA) where: Base-Base interactions energy: -371.702 where: short stacking energy: -126.134 Base-Backbone interact. energy: 0.594 local terms energy: -143.889420 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -39.438 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: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -509.466796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.466796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.768374 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -138.882 Base-Backbone interact. energy: 1.683 local terms energy: -136.220754 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -40.018 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: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -500.158441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.158441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.628316 (E_RNA) where: Base-Base interactions energy: -371.465 where: short stacking energy: -132.439 Base-Backbone interact. energy: -1.234 local terms energy: -129.929180 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -525.882996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.882996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.445719 (E_RNA) where: Base-Base interactions energy: -386.322 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.006 local terms energy: -140.118294 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.159 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: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -463.022959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.022959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.153775 (E_RNA) where: Base-Base interactions energy: -339.745 where: short stacking energy: -126.574 Base-Backbone interact. energy: -0.907 local terms energy: -125.501720 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 3.131 (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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -373.855456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.855456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.803760 (E_RNA) where: Base-Base interactions energy: -281.442 where: short stacking energy: -98.454 Base-Backbone interact. energy: 2.818 local terms energy: -104.179821 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -580.551942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.551942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.580849 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.000 local terms energy: -158.606700 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -50.215 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -572.350064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570159 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.001 local terms energy: -157.188970 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.865 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: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -560.605074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.605074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.948277 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.403 local terms energy: -161.781107 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.714 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: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -556.904880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.904880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183389 (E_RNA) where: Base-Base interactions energy: -411.713 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.001 local terms energy: -145.469680 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.903 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -517.260052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.260052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.989209 (E_RNA) where: Base-Base interactions energy: -373.680 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.051 local terms energy: -145.257867 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -508.526543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.526543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.317103 (E_RNA) where: Base-Base interactions energy: -377.484 where: short stacking energy: -137.843 Base-Backbone interact. energy: 4.944 local terms energy: -137.080933 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -543.480752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.480752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.987597 (E_RNA) where: Base-Base interactions energy: -403.790 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.004 local terms energy: -140.193671 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.348 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -487.470471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.470471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.107557 (E_RNA) where: Base-Base interactions energy: -381.938 where: short stacking energy: -142.321 Base-Backbone interact. energy: -0.102 local terms energy: -106.067678 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -457.891557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.891557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.954931 (E_RNA) where: Base-Base interactions energy: -328.081 where: short stacking energy: -124.693 Base-Backbone interact. energy: -0.245 local terms energy: -136.706941 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -326.634671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.634671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.570868 (E_RNA) where: Base-Base interactions energy: -253.560 where: short stacking energy: -104.294 Base-Backbone interact. energy: 1.181 local terms energy: -89.192753 where: bonds (distance) C4'-P energy: -0.957 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 14.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -580.452507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.452507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492719 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.001 local terms energy: -162.750523 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -52.229 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: 221 Temperature: 0.950000 Total energy: -575.898566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131692 (E_RNA) where: Base-Base interactions energy: -414.528 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.005 local terms energy: -161.598761 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -52.085 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: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -573.498587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.498587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.846593 (E_RNA) where: Base-Base interactions energy: -415.265 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.001 local terms energy: -158.580167 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -50.626 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: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -561.328608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.328608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.555538 (E_RNA) where: Base-Base interactions energy: -411.863 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.000 local terms energy: -149.691742 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.152 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -498.372558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.372558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.009742 (E_RNA) where: Base-Base interactions energy: -355.967 where: short stacking energy: -134.028 Base-Backbone interact. energy: -0.017 local terms energy: -144.025802 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 1.637 (S_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: 221 Temperature: 1.150000 Total energy: -539.555909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.555909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.792687 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.002 local terms energy: -154.603033 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.182 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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -492.171256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.171256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.123113 (E_RNA) where: Base-Base interactions energy: -369.986 where: short stacking energy: -136.902 Base-Backbone interact. energy: 0.851 local terms energy: -123.987841 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -501.443248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.443248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.924751 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -146.020 Base-Backbone interact. energy: -2.351 local terms energy: -128.383813 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -40.688 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -465.039494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.039494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.554497 (E_RNA) where: Base-Base interactions energy: -344.871 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.335 local terms energy: -126.949018 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -352.172040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.172040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.684672 (E_RNA) where: Base-Base interactions energy: -257.305 where: short stacking energy: -84.020 Base-Backbone interact. energy: -0.116 local terms energy: -107.263749 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 12.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -583.629429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.629429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.014188 (E_RNA) where: Base-Base interactions energy: -413.347 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.001 local terms energy: -170.666075 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -49.554 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -579.995787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.995787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068901 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.144 local terms energy: -160.781538 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -49.889 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -570.900797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.900797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.334982 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.246 local terms energy: -158.221415 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -50.372 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: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -578.003420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.003420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.168955 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.014 local terms energy: -165.697410 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.953 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: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -550.087485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.087485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.194717 (E_RNA) where: Base-Base interactions energy: -404.945 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.049 local terms energy: -145.200755 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.603 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -480.822915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.822915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.227039 (E_RNA) where: Base-Base interactions energy: -363.069 where: short stacking energy: -135.199 Base-Backbone interact. energy: 6.912 local terms energy: -126.069801 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -507.017716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.017716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.645222 (E_RNA) where: Base-Base interactions energy: -374.034 where: short stacking energy: -135.440 Base-Backbone interact. energy: 0.702 local terms energy: -134.313470 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -41.856 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -478.329656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.329656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.702992 (E_RNA) where: Base-Base interactions energy: -356.856 where: short stacking energy: -131.428 Base-Backbone interact. energy: -0.779 local terms energy: -122.088669 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -462.236808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.236808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.271203 (E_RNA) where: Base-Base interactions energy: -345.059 where: short stacking energy: -121.776 Base-Backbone interact. energy: -0.598 local terms energy: -118.614293 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -338.048670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.048670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.312845 (E_RNA) where: Base-Base interactions energy: -246.280 where: short stacking energy: -96.567 Base-Backbone interact. energy: 5.537 local terms energy: -111.569703 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 14.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -581.033560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.033560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.084884 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.002 local terms energy: -161.715177 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.349 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -575.870896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.870896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.172643 (E_RNA) where: Base-Base interactions energy: -414.124 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.002 local terms energy: -162.046226 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -50.746 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: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -577.388126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.388126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792946 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.001 local terms energy: -163.597612 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.278 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -554.063448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.063448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312515 (E_RNA) where: Base-Base interactions energy: -404.583 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.004 local terms energy: -149.725733 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.441 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -561.717404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.717404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.842536 (E_RNA) where: Base-Base interactions energy: -408.265 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.292 local terms energy: -153.286130 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -50.056 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -513.167236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.167236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.885842 (E_RNA) where: Base-Base interactions energy: -372.088 where: short stacking energy: -139.299 Base-Backbone interact. energy: -1.955 local terms energy: -142.842873 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -475.733821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.733821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.771020 (E_RNA) where: Base-Base interactions energy: -355.306 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.229 local terms energy: -122.235953 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -472.953762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.953762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.664895 (E_RNA) where: Base-Base interactions energy: -352.336 where: short stacking energy: -121.597 Base-Backbone interact. energy: 0.860 local terms energy: -126.076840 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -478.551819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.551819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.893234 (E_RNA) where: Base-Base interactions energy: -362.957 where: short stacking energy: -120.972 Base-Backbone interact. energy: 1.670 local terms energy: -118.119338 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -313.678637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.678637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.814028 (E_RNA) where: Base-Base interactions energy: -228.048 where: short stacking energy: -92.909 Base-Backbone interact. energy: 0.741 local terms energy: -100.455954 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 13.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -585.337683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.337683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.598839 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.002 local terms energy: -167.501178 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -50.302 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: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -574.529352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.529352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.901836 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -159.991 Base-Backbone interact. energy: 0.098 local terms energy: -161.886860 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -50.497 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -562.936201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.544750 (E_RNA) where: Base-Base interactions energy: -407.591 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.041 local terms energy: -155.913349 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -50.646 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -549.809177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.809177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.958801 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.017 local terms energy: -156.123046 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -48.940 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -563.410637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.410637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.643673 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.008 local terms energy: -152.650208 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -50.465 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: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -501.925437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.925437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.654256 (E_RNA) where: Base-Base interactions energy: -354.966 where: short stacking energy: -129.155 Base-Backbone interact. energy: 1.037 local terms energy: -148.724854 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -485.173325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.173325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.619654 (E_RNA) where: Base-Base interactions energy: -361.925 where: short stacking energy: -136.543 Base-Backbone interact. energy: 0.334 local terms energy: -125.063863 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -475.180522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.180522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.751414 (E_RNA) where: Base-Base interactions energy: -358.690 where: short stacking energy: -135.327 Base-Backbone interact. energy: 2.562 local terms energy: -120.624046 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -485.474967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.474967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.503292 (E_RNA) where: Base-Base interactions energy: -353.199 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.635 local terms energy: -132.746375 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -311.876278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.876278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.219966 (E_RNA) where: Base-Base interactions energy: -232.494 where: short stacking energy: -75.787 Base-Backbone interact. energy: -0.706 local terms energy: -92.020144 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 13.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -587.027630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.027630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341850 (E_RNA) where: Base-Base interactions energy: -419.644 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.001 local terms energy: -167.697213 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -48.939 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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -575.409612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.409612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.587786 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.002 local terms energy: -163.467683 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -51.309 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -561.150194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.150194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.534512 (E_RNA) where: Base-Base interactions energy: -403.615 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.002 local terms energy: -158.038019 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -560.683232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.683232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.397015 (E_RNA) where: Base-Base interactions energy: -407.879 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.005 local terms energy: -153.513247 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -48.203 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -560.693800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.693800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.237174 (E_RNA) where: Base-Base interactions energy: -402.141 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.001 local terms energy: -159.095473 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -50.531 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: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -512.074162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.074162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.802134 (E_RNA) where: Base-Base interactions energy: -374.856 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.461 local terms energy: -137.485325 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -43.292 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: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -484.604861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.604861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.526941 (E_RNA) where: Base-Base interactions energy: -348.503 where: short stacking energy: -131.105 Base-Backbone interact. energy: -0.499 local terms energy: -137.525324 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -482.732893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.732893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.550071 (E_RNA) where: Base-Base interactions energy: -344.234 where: short stacking energy: -126.874 Base-Backbone interact. energy: 2.475 local terms energy: -142.790930 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -475.345309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.345309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.595515 (E_RNA) where: Base-Base interactions energy: -343.741 where: short stacking energy: -129.346 Base-Backbone interact. energy: -0.107 local terms energy: -132.747739 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -332.378262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.378262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.882133 (E_RNA) where: Base-Base interactions energy: -243.224 where: short stacking energy: -88.694 Base-Backbone interact. energy: 5.786 local terms energy: -104.443836 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -579.345566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.345566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631904 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.002 local terms energy: -166.414428 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.965 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -584.993920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.993920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.181367 (E_RNA) where: Base-Base interactions energy: -419.301 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.000 local terms energy: -165.880590 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -51.661 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -572.579174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.579174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.808237 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.005 local terms energy: -154.835371 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.411 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: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -554.201586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544334 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.249 local terms energy: -150.041083 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.352 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: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -525.860744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.860744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.153612 (E_RNA) where: Base-Base interactions energy: -382.744 where: short stacking energy: -135.494 Base-Backbone interact. energy: -1.819 local terms energy: -141.590105 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -40.057 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -558.914776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.914776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.376661 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.166 local terms energy: -160.107520 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -48.688 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: 226 Temperature: 1.200000 Total energy: -495.789341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.789341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.336940 (E_RNA) where: Base-Base interactions energy: -371.157 where: short stacking energy: -137.483 Base-Backbone interact. energy: 0.930 local terms energy: -128.692105 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -479.191701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.191701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.907973 (E_RNA) where: Base-Base interactions energy: -359.274 where: short stacking energy: -138.067 Base-Backbone interact. energy: 0.687 local terms energy: -128.321363 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -478.650638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.650638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.442600 (E_RNA) where: Base-Base interactions energy: -335.558 where: short stacking energy: -119.689 Base-Backbone interact. energy: 0.439 local terms energy: -145.323369 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 1.792 (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: 226 Temperature: 1.350000 Total energy: -390.098626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.098626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.172490 (E_RNA) where: Base-Base interactions energy: -289.022 where: short stacking energy: -110.968 Base-Backbone interact. energy: 1.826 local terms energy: -117.827860 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 13.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -588.568888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625328 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.004 local terms energy: -169.658494 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -53.183 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -568.882634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.882634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.200975 (E_RNA) where: Base-Base interactions energy: -409.301 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.001 local terms energy: -159.898709 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.110 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: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -566.943291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.155401 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -152.173 Base-Backbone interact. energy: 1.255 local terms energy: -163.254683 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -50.222 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: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -551.773414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.169313 (E_RNA) where: Base-Base interactions energy: -407.731 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.003 local terms energy: -144.434526 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.326 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: 227 Temperature: 1.100000 Total energy: -519.578167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.578167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.955121 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -144.788 Base-Backbone interact. energy: 0.042 local terms energy: -133.336030 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -40.857 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -526.056520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.056520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.228865 (E_RNA) where: Base-Base interactions energy: -374.829 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.609 local terms energy: -150.791430 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -41.484 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: 227 Temperature: 1.200000 Total energy: -541.598919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.598919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.210684 (E_RNA) where: Base-Base interactions energy: -393.898 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.001 local terms energy: -148.312009 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -47.995 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: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -470.021622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.021622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.402632 (E_RNA) where: Base-Base interactions energy: -350.845 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.188 local terms energy: -121.190409 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -466.307844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.307844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.258803 (E_RNA) where: Base-Base interactions energy: -350.237 where: short stacking energy: -132.285 Base-Backbone interact. energy: 0.950 local terms energy: -121.971345 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 4.951 (S_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: 227 Temperature: 1.350000 Total energy: -395.497646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.497646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.804709 (E_RNA) where: Base-Base interactions energy: -275.906 where: short stacking energy: -106.110 Base-Backbone interact. energy: -1.418 local terms energy: -124.493118 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -586.633175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.633175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.771741 (E_RNA) where: Base-Base interactions energy: -416.190 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.575 local terms energy: -170.006973 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.089 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -573.027061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.027061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.280133 (E_RNA) where: Base-Base interactions energy: -415.713 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.002 local terms energy: -157.706028 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -560.966315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.966315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.560479 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -146.636 Base-Backbone interact. energy: 0.020 local terms energy: -159.601979 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.265 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: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -554.519017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.519017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.612841 (E_RNA) where: Base-Base interactions energy: -405.518 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.021 local terms energy: -149.073862 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -50.761 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: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -519.577114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.577114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.704347 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -132.435 Base-Backbone interact. energy: 2.423 local terms energy: -146.640983 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -41.899 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: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -517.254371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.254371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.907926 (E_RNA) where: Base-Base interactions energy: -386.889 where: short stacking energy: -142.529 Base-Backbone interact. energy: 0.582 local terms energy: -131.601254 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -539.382522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.382522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.813276 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.001 local terms energy: -135.366541 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -48.514 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: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -472.616583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.616583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.370612 (E_RNA) where: Base-Base interactions energy: -357.094 where: short stacking energy: -129.702 Base-Backbone interact. energy: 0.941 local terms energy: -118.217753 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -471.557743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.557743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.330747 (E_RNA) where: Base-Base interactions energy: -335.375 where: short stacking energy: -125.656 Base-Backbone interact. energy: -0.582 local terms energy: -137.373470 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -412.903283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.903283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.679437 (E_RNA) where: Base-Base interactions energy: -313.897 where: short stacking energy: -102.860 Base-Backbone interact. energy: -0.709 local terms energy: -102.899649 where: bonds (distance) C4'-P energy: -5.266 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -584.051810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.051810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.109615 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.000 local terms energy: -163.209509 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -51.173 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: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -573.246493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.246493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603362 (E_RNA) where: Base-Base interactions energy: -412.041 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.005 local terms energy: -161.765372 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -563.091098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.284697 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.632 local terms energy: -147.819285 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.788 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -559.331020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.331020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700267 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.002 local terms energy: -157.082207 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -46.264 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -519.655875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.655875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.379581 (E_RNA) where: Base-Base interactions energy: -386.644 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.742 local terms energy: -133.453217 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -555.579137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.859171 (E_RNA) where: Base-Base interactions energy: -403.213 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.580 local terms energy: -152.065992 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -49.193 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -485.822991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.822991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.262698 (E_RNA) where: Base-Base interactions energy: -346.151 where: short stacking energy: -122.818 Base-Backbone interact. energy: 0.302 local terms energy: -140.413044 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -38.694 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: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -468.175392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.175392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.538190 (E_RNA) where: Base-Base interactions energy: -345.197 where: short stacking energy: -119.958 Base-Backbone interact. energy: 5.539 local terms energy: -132.879945 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -470.666092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.666092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.442813 (E_RNA) where: Base-Base interactions energy: -344.391 where: short stacking energy: -129.265 Base-Backbone interact. energy: -0.822 local terms energy: -126.230355 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -37.775 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: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -426.456285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.456285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.164523 (E_RNA) where: Base-Base interactions energy: -317.569 where: short stacking energy: -111.267 Base-Backbone interact. energy: 4.532 local terms energy: -115.887377 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -583.720545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.720545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086775 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.001 local terms energy: -167.071875 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.373 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: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -577.844849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.844849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.904080 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.074 local terms energy: -164.450042 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.026 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -569.822841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.822841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259966 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.001 local terms energy: -159.126821 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -49.792 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: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -559.727968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.727968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196055 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.000 local terms energy: -142.603561 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -52.054 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -559.028692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.028692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.154935 (E_RNA) where: Base-Base interactions energy: -402.364 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.086 local terms energy: -156.705067 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.333 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -507.133242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.133242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.984470 (E_RNA) where: Base-Base interactions energy: -365.056 where: short stacking energy: -137.199 Base-Backbone interact. energy: 0.064 local terms energy: -145.045947 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -503.534889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.534889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.050199 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -138.288 Base-Backbone interact. energy: 0.969 local terms energy: -122.058205 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -34.639 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: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -466.335153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.335153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.680832 (E_RNA) where: Base-Base interactions energy: -334.952 where: short stacking energy: -129.605 Base-Backbone interact. energy: 0.229 local terms energy: -134.958261 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 3.346 (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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -472.204586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.204586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.833944 (E_RNA) where: Base-Base interactions energy: -339.767 where: short stacking energy: -127.143 Base-Backbone interact. energy: 0.146 local terms energy: -137.692635 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -452.371706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.371706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.045178 (E_RNA) where: Base-Base interactions energy: -334.408 where: short stacking energy: -118.222 Base-Backbone interact. energy: -0.166 local terms energy: -119.471030 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -597.793158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.793158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.955200 (E_RNA) where: Base-Base interactions energy: -429.230 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.001 local terms energy: -168.724057 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -50.887 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: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -569.739935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.739935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025266 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.000 local terms energy: -155.963328 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.044 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: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -563.448190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.448190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.865494 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -154.974 Base-Backbone interact. energy: 1.556 local terms energy: -164.837388 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.169 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: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -554.773844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.773844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.299430 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.576 local terms energy: -152.441912 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -50.104 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: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -555.584661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.584661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088016 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.001 local terms energy: -151.299133 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -49.232 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: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -516.625095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.625095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.439825 (E_RNA) where: Base-Base interactions energy: -390.500 where: short stacking energy: -139.990 Base-Backbone interact. energy: 1.363 local terms energy: -128.302780 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -498.667887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.667887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.862794 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -126.416 Base-Backbone interact. energy: 0.981 local terms energy: -134.391302 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -472.845785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.845785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.621815 (E_RNA) where: Base-Base interactions energy: -352.468 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.154 local terms energy: -122.445756 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -451.653526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.653526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.970334 (E_RNA) where: Base-Base interactions energy: -330.609 where: short stacking energy: -120.946 Base-Backbone interact. energy: 0.754 local terms energy: -129.115155 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 7.317 (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: 231 Temperature: 1.350000 Total energy: -426.596793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.596793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.810819 (E_RNA) where: Base-Base interactions energy: -333.668 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.192 local terms energy: -94.951040 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -581.710414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.710414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190922 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.001 local terms energy: -165.860083 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -52.717 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -584.222218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.222218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652147 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.002 local terms energy: -165.464265 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -564.942105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.140647 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.002 local terms energy: -150.375011 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -47.195 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: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -551.432704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.432704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687500 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.141 local terms energy: -150.632765 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -49.726 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: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -554.709138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.134326 (E_RNA) where: Base-Base interactions energy: -403.637 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.020 local terms energy: -151.477586 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -51.320 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: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -520.226302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.226302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.645515 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.986 local terms energy: -140.799659 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -38.352 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -493.394605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.394605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.793063 (E_RNA) where: Base-Base interactions energy: -362.186 where: short stacking energy: -135.181 Base-Backbone interact. energy: -1.084 local terms energy: -131.522404 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -482.769678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.769678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.438327 (E_RNA) where: Base-Base interactions energy: -353.647 where: short stacking energy: -128.425 Base-Backbone interact. energy: -0.899 local terms energy: -128.892066 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -444.239621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.239621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.635969 (E_RNA) where: Base-Base interactions energy: -314.682 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.704 local terms energy: -133.249343 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -447.599521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.599521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.022853 (E_RNA) where: Base-Base interactions energy: -333.402 where: short stacking energy: -119.839 Base-Backbone interact. energy: 3.271 local terms energy: -122.156959 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -590.544456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.544456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.613475 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.000 local terms energy: -170.530267 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -52.023 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -579.315275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.315275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.684515 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.001 local terms energy: -157.737894 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.408 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -565.309333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.309333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.626075 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.006 local terms energy: -161.519129 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -51.347 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: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -562.450849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.450849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.603514 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.003 local terms energy: -148.710379 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -49.458 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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -556.857185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.857185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.309994 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.007 local terms energy: -151.527660 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -47.493 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: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -514.396558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.396558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.330658 (E_RNA) where: Base-Base interactions energy: -370.730 where: short stacking energy: -141.298 Base-Backbone interact. energy: -0.828 local terms energy: -143.773036 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -498.297169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.297169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.520054 (E_RNA) where: Base-Base interactions energy: -367.858 where: short stacking energy: -130.911 Base-Backbone interact. energy: 1.508 local terms energy: -132.169870 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -36.720 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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -476.344226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.344226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.357149 (E_RNA) where: Base-Base interactions energy: -346.920 where: short stacking energy: -127.248 Base-Backbone interact. energy: -0.352 local terms energy: -130.203158 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -469.267676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.267676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.840631 (E_RNA) where: Base-Base interactions energy: -347.280 where: short stacking energy: -134.299 Base-Backbone interact. energy: -0.591 local terms energy: -127.969192 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -433.121248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.121248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.905113 (E_RNA) where: Base-Base interactions energy: -319.126 where: short stacking energy: -122.844 Base-Backbone interact. energy: 3.188 local terms energy: -119.967229 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -591.947573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.947573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.464450 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.008 local terms energy: -172.434405 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -578.658428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.658428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868790 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.001 local terms energy: -161.927634 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.586 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: 234 Temperature: 1.000000 Total energy: -567.182074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.469071 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.005 local terms energy: -147.088945 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -50.452 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: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -560.410076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.410076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.536078 (E_RNA) where: Base-Base interactions energy: -408.061 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.635 local terms energy: -151.840002 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.272 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -546.955216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.955216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.070342 (E_RNA) where: Base-Base interactions energy: -393.364 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.001 local terms energy: -153.705393 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -51.420 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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -501.859484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.859484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.177919 (E_RNA) where: Base-Base interactions energy: -370.775 where: short stacking energy: -133.887 Base-Backbone interact. energy: 2.075 local terms energy: -133.478032 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -38.862 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: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -503.622474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.622474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.404959 (E_RNA) where: Base-Base interactions energy: -360.031 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.813 local terms energy: -143.560640 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -42.361 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: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -474.915533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.915533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.777128 (E_RNA) where: Base-Base interactions energy: -355.566 where: short stacking energy: -127.726 Base-Backbone interact. energy: -1.155 local terms energy: -120.766784 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -469.750198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.750198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.551376 (E_RNA) where: Base-Base interactions energy: -367.424 where: short stacking energy: -129.097 Base-Backbone interact. energy: 0.831 local terms energy: -105.957856 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -468.815757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.815757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.256661 (E_RNA) where: Base-Base interactions energy: -352.162 where: short stacking energy: -129.158 Base-Backbone interact. energy: 5.628 local terms energy: -124.723024 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -583.249315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.249315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.363322 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.001 local terms energy: -163.373443 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -48.834 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: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -572.102168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.102168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.212996 (E_RNA) where: Base-Base interactions energy: -413.282 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.008 local terms energy: -158.922373 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -47.889 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: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -573.663177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743877 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.001 local terms energy: -155.596983 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.669 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: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -561.378240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.378240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.730505 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.006 local terms energy: -153.678875 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.219 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: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -552.627652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.627652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.687806 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.043 local terms energy: -149.195871 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -46.806 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: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -514.662946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.662946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.829098 (E_RNA) where: Base-Base interactions energy: -382.623 where: short stacking energy: -140.206 Base-Backbone interact. energy: 0.414 local terms energy: -133.620403 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -498.605832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.605832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.515965 (E_RNA) where: Base-Base interactions energy: -364.485 where: short stacking energy: -127.507 Base-Backbone interact. energy: 0.191 local terms energy: -135.222318 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -38.150 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: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -472.956493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.956493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.556995 (E_RNA) where: Base-Base interactions energy: -347.739 where: short stacking energy: -126.611 Base-Backbone interact. energy: -0.123 local terms energy: -128.955799 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -476.446783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.446783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.132829 (E_RNA) where: Base-Base interactions energy: -351.054 where: short stacking energy: -122.940 Base-Backbone interact. energy: 1.985 local terms energy: -130.063914 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -453.924046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.924046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.110483 (E_RNA) where: Base-Base interactions energy: -340.130 where: short stacking energy: -113.695 Base-Backbone interact. energy: 1.827 local terms energy: -116.808185 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 1.186 (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: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -585.487279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.487279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.638986 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.001 local terms energy: -161.180638 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -49.886 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -570.633752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.633752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822895 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.004 local terms energy: -164.691000 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -579.574632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.574632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.101973 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.001 local terms energy: -167.171738 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -50.486 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: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -558.441226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.441226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.823416 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.003 local terms energy: -160.374930 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -48.330 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -553.749486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.749486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.223552 (E_RNA) where: Base-Base interactions energy: -407.297 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.003 local terms energy: -146.924023 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -51.821 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: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -515.416251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.416251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.152000 (E_RNA) where: Base-Base interactions energy: -380.265 where: short stacking energy: -138.031 Base-Backbone interact. energy: 0.863 local terms energy: -136.749644 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -41.487 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: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -496.478741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.478741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.952675 (E_RNA) where: Base-Base interactions energy: -361.908 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.785 local terms energy: -134.259904 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -37.187 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: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -464.020435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.020435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.197494 (E_RNA) where: Base-Base interactions energy: -352.378 where: short stacking energy: -132.019 Base-Backbone interact. energy: 2.245 local terms energy: -115.979694 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -466.375960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.375960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.656297 (E_RNA) where: Base-Base interactions energy: -335.158 where: short stacking energy: -121.569 Base-Backbone interact. energy: -0.070 local terms energy: -132.429008 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 1.280 (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: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -476.671042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.671042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.370374 (E_RNA) where: Base-Base interactions energy: -355.920 where: short stacking energy: -140.742 Base-Backbone interact. energy: 4.196 local terms energy: -127.646415 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -585.274591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.274591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559390 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.000 local terms energy: -160.986582 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -49.229 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: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -577.868454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.868454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.095219 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.001 local terms energy: -160.744380 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.870 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -570.300200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.300200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.702651 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.002 local terms energy: -157.615458 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -556.624920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.896949 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.006 local terms energy: -157.707555 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -45.956 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: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -554.054223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162613 (E_RNA) where: Base-Base interactions energy: -391.612 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.282 local terms energy: -162.267770 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -50.323 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: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -515.601205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.601205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.008954 (E_RNA) where: Base-Base interactions energy: -379.318 where: short stacking energy: -138.004 Base-Backbone interact. energy: 2.072 local terms energy: -138.762861 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -37.736 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -497.860776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.860776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.858621 (E_RNA) where: Base-Base interactions energy: -355.309 where: short stacking energy: -136.412 Base-Backbone interact. energy: 0.401 local terms energy: -144.950551 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -483.953626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.953626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266581 (E_RNA) where: Base-Base interactions energy: -357.669 where: short stacking energy: -136.740 Base-Backbone interact. energy: 0.707 local terms energy: -129.304715 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -39.578 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -446.899689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.899689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.341203 (E_RNA) where: Base-Base interactions energy: -328.300 where: short stacking energy: -124.985 Base-Backbone interact. energy: -0.371 local terms energy: -123.670541 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -468.898906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.898906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.876350 (E_RNA) where: Base-Base interactions energy: -353.658 where: short stacking energy: -131.811 Base-Backbone interact. energy: 0.490 local terms energy: -117.708348 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -583.537213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.537213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781938 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.003 local terms energy: -166.051774 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.646 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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -571.544854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.544854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.804348 (E_RNA) where: Base-Base interactions energy: -407.998 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.000 local terms energy: -163.805596 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -47.504 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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -570.103024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.103024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.689291 (E_RNA) where: Base-Base interactions energy: -413.475 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.000 local terms energy: -157.213838 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -576.401096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640919 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.124 local terms energy: -165.433007 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -552.490121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.490121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.186060 (E_RNA) where: Base-Base interactions energy: -395.943 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.013 local terms energy: -157.230189 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -49.208 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: 238 Temperature: 1.150000 Total energy: -509.891083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.891083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.165339 (E_RNA) where: Base-Base interactions energy: -368.652 where: short stacking energy: -139.746 Base-Backbone interact. energy: -0.783 local terms energy: -140.729723 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -38.251 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: 238 Temperature: 1.200000 Total energy: -497.148290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.148290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480849 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -139.958 Base-Backbone interact. energy: 0.708 local terms energy: -127.316152 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -480.415178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.415178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.239052 (E_RNA) where: Base-Base interactions energy: -357.655 where: short stacking energy: -128.668 Base-Backbone interact. energy: 0.297 local terms energy: -123.881538 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.824 (S_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: 238 Temperature: 1.300000 Total energy: -476.819064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.819064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.999420 (E_RNA) where: Base-Base interactions energy: -353.748 where: short stacking energy: -127.914 Base-Backbone interact. energy: -0.056 local terms energy: -124.194965 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -39.954 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -440.954502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.954502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.916037 (E_RNA) where: Base-Base interactions energy: -329.750 where: short stacking energy: -120.931 Base-Backbone interact. energy: -0.394 local terms energy: -117.771958 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 6.962 (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: 239 Temperature: 0.900000 Total energy: -578.078963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.444199 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.001 local terms energy: -166.254572 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -573.283172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.283172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.509899 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.000 local terms energy: -159.618927 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -50.298 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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -573.853786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.853786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467694 (E_RNA) where: Base-Base interactions energy: -413.788 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.001 local terms energy: -160.678989 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -50.448 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: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -563.668198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.668198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.883257 (E_RNA) where: Base-Base interactions energy: -403.402 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.002 local terms energy: -160.930375 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -555.946145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.946145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.296454 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.007 local terms energy: -158.427728 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -509.174309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.174309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.717905 (E_RNA) where: Base-Base interactions energy: -372.817 where: short stacking energy: -137.413 Base-Backbone interact. energy: 0.821 local terms energy: -138.721100 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -503.233475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.233475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.392329 (E_RNA) where: Base-Base interactions energy: -368.927 where: short stacking energy: -141.848 Base-Backbone interact. energy: 1.350 local terms energy: -136.815301 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 1.159 (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: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -482.375766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.375766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.008896 (E_RNA) where: Base-Base interactions energy: -350.188 where: short stacking energy: -132.330 Base-Backbone interact. energy: 5.540 local terms energy: -139.360572 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -479.393677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.393677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336749 (E_RNA) where: Base-Base interactions energy: -349.899 where: short stacking energy: -128.137 Base-Backbone interact. energy: -0.115 local terms energy: -132.322432 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -449.999860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.999860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.271621 (E_RNA) where: Base-Base interactions energy: -333.521 where: short stacking energy: -124.346 Base-Backbone interact. energy: -0.188 local terms energy: -121.678632 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -584.243791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.243791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752264 (E_RNA) where: Base-Base interactions energy: -417.135 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.000 local terms energy: -168.844691 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -578.056332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.569747 (E_RNA) where: Base-Base interactions energy: -407.097 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.045 local terms energy: -171.428235 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -51.557 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -572.918923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.052733 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.001 local terms energy: -160.283808 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -48.626 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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -564.969519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.969519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.386789 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.002 local terms energy: -153.992512 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -50.344 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: 240 Temperature: 1.100000 Total energy: -504.349978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.349978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.069048 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -139.133 Base-Backbone interact. energy: -0.962 local terms energy: -133.801195 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -554.470142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.470142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767828 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.003 local terms energy: -149.838154 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -50.332 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -494.194842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.194842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.709034 (E_RNA) where: Base-Base interactions energy: -353.224 where: short stacking energy: -127.752 Base-Backbone interact. energy: 1.600 local terms energy: -146.085213 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -506.957267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.957267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.808506 (E_RNA) where: Base-Base interactions energy: -373.534 where: short stacking energy: -138.036 Base-Backbone interact. energy: 0.917 local terms energy: -135.192030 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -469.860529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.860529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.724881 (E_RNA) where: Base-Base interactions energy: -350.923 where: short stacking energy: -130.208 Base-Backbone interact. energy: -0.444 local terms energy: -126.238014 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -467.459440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.103119 (E_RNA) where: Base-Base interactions energy: -349.229 where: short stacking energy: -128.409 Base-Backbone interact. energy: 1.906 local terms energy: -121.780027 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -582.760759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.911990 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.001 local terms energy: -162.245954 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -581.955937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.199413 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.003 local terms energy: -168.283071 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -52.499 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -569.757039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.757039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.167273 (E_RNA) where: Base-Base interactions energy: -412.947 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.001 local terms energy: -157.218909 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.055 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -567.824348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.824348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.083841 (E_RNA) where: Base-Base interactions energy: -407.692 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.076 local terms energy: -160.580407 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -505.869319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.869319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.529705 (E_RNA) where: Base-Base interactions energy: -362.993 where: short stacking energy: -128.010 Base-Backbone interact. energy: 0.283 local terms energy: -148.819590 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -554.499376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.499376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.701012 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.002 local terms energy: -152.003217 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.711 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -503.560835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.560835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.699919 (E_RNA) where: Base-Base interactions energy: -362.281 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.154 local terms energy: -146.265580 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -481.789186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.789186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.062675 (E_RNA) where: Base-Base interactions energy: -357.495 where: short stacking energy: -133.724 Base-Backbone interact. energy: 3.402 local terms energy: -129.012432 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -483.216590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.216590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.469436 (E_RNA) where: Base-Base interactions energy: -357.997 where: short stacking energy: -135.355 Base-Backbone interact. energy: 0.318 local terms energy: -128.790554 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -444.689851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.689851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.025600 (E_RNA) where: Base-Base interactions energy: -331.263 where: short stacking energy: -117.570 Base-Backbone interact. energy: -1.013 local terms energy: -114.750025 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -584.741551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.741551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914108 (E_RNA) where: Base-Base interactions energy: -422.139 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.000 local terms energy: -162.774375 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -51.136 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: 242 Temperature: 0.950000 Total energy: -580.088439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.088439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.173777 (E_RNA) where: Base-Base interactions energy: -416.380 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.001 local terms energy: -165.167553 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -573.652466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.652466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122685 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.007 local terms energy: -165.286572 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -47.855 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: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -558.990036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.990036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.324267 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -143.517 Base-Backbone interact. energy: -0.000 local terms energy: -158.420589 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.814 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: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -557.389933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.389933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.500063 (E_RNA) where: Base-Base interactions energy: -402.848 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.001 local terms energy: -154.651188 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -50.535 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: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -508.354829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328993 (E_RNA) where: Base-Base interactions energy: -377.316 where: short stacking energy: -137.109 Base-Backbone interact. energy: 1.830 local terms energy: -134.151836 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -485.486133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.486133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.508077 (E_RNA) where: Base-Base interactions energy: -353.866 where: short stacking energy: -133.040 Base-Backbone interact. energy: 1.550 local terms energy: -134.192309 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -490.795783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.795783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.539012 (E_RNA) where: Base-Base interactions energy: -372.022 where: short stacking energy: -136.050 Base-Backbone interact. energy: -0.504 local terms energy: -122.012798 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -474.215392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.215392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.233604 (E_RNA) where: Base-Base interactions energy: -353.882 where: short stacking energy: -130.841 Base-Backbone interact. energy: -0.105 local terms energy: -125.647112 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -479.851292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.851292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.283462 (E_RNA) where: Base-Base interactions energy: -366.387 where: short stacking energy: -128.838 Base-Backbone interact. energy: 3.156 local terms energy: -117.052600 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -40.450 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -580.781138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176224 (E_RNA) where: Base-Base interactions energy: -416.344 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.000 local terms energy: -164.831912 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -50.107 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: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -584.716701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.038663 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.002 local terms energy: -165.323018 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.642 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: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -568.275130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.275130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.370676 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.019 local terms energy: -155.931893 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -48.943 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -559.648912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798430 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.000 local terms energy: -150.061918 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -51.126 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: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -549.406435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.406435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.779795 (E_RNA) where: Base-Base interactions energy: -409.451 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.239 local terms energy: -140.089247 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -47.606 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -516.403186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.403186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.062747 (E_RNA) where: Base-Base interactions energy: -369.737 where: short stacking energy: -138.024 Base-Backbone interact. energy: -0.604 local terms energy: -147.728431 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -507.425939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.425939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.201432 (E_RNA) where: Base-Base interactions energy: -369.531 where: short stacking energy: -135.185 Base-Backbone interact. energy: 1.595 local terms energy: -140.265396 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -42.802 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -490.752533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.752533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.214730 (E_RNA) where: Base-Base interactions energy: -354.237 where: short stacking energy: -130.953 Base-Backbone interact. energy: 0.177 local terms energy: -139.154621 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -464.719175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.719175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.238635 (E_RNA) where: Base-Base interactions energy: -332.905 where: short stacking energy: -122.638 Base-Backbone interact. energy: -0.797 local terms energy: -133.836161 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -470.741924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.741924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.121483 (E_RNA) where: Base-Base interactions energy: -339.523 where: short stacking energy: -120.755 Base-Backbone interact. energy: -0.412 local terms energy: -132.575902 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -582.085674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.085674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308187 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.001 local terms energy: -161.894934 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.567 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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -579.142931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397361 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.006 local terms energy: -166.040074 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.652 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -568.380550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.380550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.503210 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.007 local terms energy: -157.479219 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -559.815860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.815860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398321 (E_RNA) where: Base-Base interactions energy: -402.012 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.001 local terms energy: -158.384898 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.477 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: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -558.745202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.745202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024806 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.002 local terms energy: -149.888029 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.506 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -495.609524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.609524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.518431 (E_RNA) where: Base-Base interactions energy: -356.691 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.214 local terms energy: -141.329872 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -485.399507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.399507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.226855 (E_RNA) where: Base-Base interactions energy: -355.029 where: short stacking energy: -134.384 Base-Backbone interact. energy: 1.916 local terms energy: -134.113303 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -494.811374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.811374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.982127 (E_RNA) where: Base-Base interactions energy: -358.070 where: short stacking energy: -129.668 Base-Backbone interact. energy: -0.947 local terms energy: -137.172490 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -488.196781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.196781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.663528 (E_RNA) where: Base-Base interactions energy: -353.775 where: short stacking energy: -126.230 Base-Backbone interact. energy: -1.440 local terms energy: -133.881935 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -455.528496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.528496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.211853 (E_RNA) where: Base-Base interactions energy: -338.073 where: short stacking energy: -118.391 Base-Backbone interact. energy: 1.046 local terms energy: -121.184825 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -582.145061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.145061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.384252 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.002 local terms energy: -161.350379 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -579.649055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.649055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.734328 (E_RNA) where: Base-Base interactions energy: -413.180 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.004 local terms energy: -166.549753 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.727 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: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -566.974470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284299 (E_RNA) where: Base-Base interactions energy: -409.158 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.004 local terms energy: -158.122058 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.757 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -567.091722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.091722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.111909 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.008 local terms energy: -150.446513 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.803 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: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -562.874098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.874098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.515234 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.001 local terms energy: -151.797142 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.752 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -493.203990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.203990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.671197 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.069 local terms energy: -135.657048 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -487.992199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.992199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.574442 (E_RNA) where: Base-Base interactions energy: -359.224 where: short stacking energy: -131.260 Base-Backbone interact. energy: -0.266 local terms energy: -133.084187 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -488.882171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.882171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.038074 (E_RNA) where: Base-Base interactions energy: -363.244 where: short stacking energy: -132.991 Base-Backbone interact. energy: 1.541 local terms energy: -129.565394 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -487.598706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.598706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.990700 (E_RNA) where: Base-Base interactions energy: -347.647 where: short stacking energy: -117.820 Base-Backbone interact. energy: 0.535 local terms energy: -141.252749 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -453.098542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.098542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.427202 (E_RNA) where: Base-Base interactions energy: -321.451 where: short stacking energy: -120.315 Base-Backbone interact. energy: 2.301 local terms energy: -137.277060 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 3.329 (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: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -591.253770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.253770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.380738 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.575 local terms energy: -168.480259 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -50.548 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: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -582.111797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.476048 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.001 local terms energy: -161.201459 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.364 (S_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: 246 Temperature: 1.000000 Total energy: -561.231175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.231175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759555 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.017 local terms energy: -149.319586 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.079 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: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -558.466882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.466882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.664385 (E_RNA) where: Base-Base interactions energy: -403.273 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.001 local terms energy: -155.390536 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -51.281 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: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -557.718781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.718781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921115 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.577 local terms energy: -162.398879 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -51.184 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -498.039308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.039308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.985836 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -135.351 Base-Backbone interact. energy: 0.670 local terms energy: -143.562903 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -506.884583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.884583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.350983 (E_RNA) where: Base-Base interactions energy: -380.779 where: short stacking energy: -139.187 Base-Backbone interact. energy: -1.258 local terms energy: -125.314241 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -37.613 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -475.833526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.833526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.856773 (E_RNA) where: Base-Base interactions energy: -350.913 where: short stacking energy: -121.231 Base-Backbone interact. energy: -1.598 local terms energy: -124.346033 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -472.185833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.185833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.565379 (E_RNA) where: Base-Base interactions energy: -354.697 where: short stacking energy: -132.538 Base-Backbone interact. energy: 2.109 local terms energy: -123.809948 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -447.845282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.845282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.378252 (E_RNA) where: Base-Base interactions energy: -337.208 where: short stacking energy: -123.266 Base-Backbone interact. energy: -0.420 local terms energy: -112.567571 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -589.951253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.951253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.449587 (E_RNA) where: Base-Base interactions energy: -422.253 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.041 local terms energy: -168.155231 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.689 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -561.521935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.521935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.725135 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.013 local terms energy: -150.199608 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -46.877 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -567.525389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.820869 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.002 local terms energy: -154.541716 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -51.295 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: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -572.228282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.493388 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.002 local terms energy: -160.545629 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.783 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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -560.151192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.151192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.470672 (E_RNA) where: Base-Base interactions energy: -397.034 where: short stacking energy: -147.847 Base-Backbone interact. energy: -0.002 local terms energy: -163.434364 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -50.512 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: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -498.964740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.964740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.550898 (E_RNA) where: Base-Base interactions energy: -369.196 where: short stacking energy: -132.987 Base-Backbone interact. energy: 0.486 local terms energy: -133.840836 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -480.341637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.341637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.352328 (E_RNA) where: Base-Base interactions energy: -349.625 where: short stacking energy: -134.405 Base-Backbone interact. energy: 0.679 local terms energy: -134.406496 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -471.239184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.239184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.741434 (E_RNA) where: Base-Base interactions energy: -351.748 where: short stacking energy: -123.418 Base-Backbone interact. energy: 0.014 local terms energy: -120.655934 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -469.420283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.420283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.717581 (E_RNA) where: Base-Base interactions energy: -337.893 where: short stacking energy: -130.931 Base-Backbone interact. energy: 1.434 local terms energy: -139.258588 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -445.169122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.169122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.085498 (E_RNA) where: Base-Base interactions energy: -328.764 where: short stacking energy: -126.422 Base-Backbone interact. energy: 3.350 local terms energy: -124.671636 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -573.228426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.228426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.292243 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.001 local terms energy: -163.094757 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -583.276645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.413451 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.044 local terms energy: -162.437664 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -577.286918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.429960 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.242 local terms energy: -158.803065 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.471 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -564.471603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.471603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.785405 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.001 local terms energy: -168.252329 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -52.138 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: 248 Temperature: 1.100000 Total energy: -556.049480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.049480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.214065 (E_RNA) where: Base-Base interactions energy: -412.908 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.000 local terms energy: -143.305579 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -47.456 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: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -506.412952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.412952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.754198 (E_RNA) where: Base-Base interactions energy: -373.919 where: short stacking energy: -136.069 Base-Backbone interact. energy: 1.849 local terms energy: -134.684436 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -41.918 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: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -492.382815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.382815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.487842 (E_RNA) where: Base-Base interactions energy: -357.184 where: short stacking energy: -126.711 Base-Backbone interact. energy: 5.284 local terms energy: -142.169486 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -476.981652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.981652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.883170 (E_RNA) where: Base-Base interactions energy: -348.909 where: short stacking energy: -122.501 Base-Backbone interact. energy: -0.398 local terms energy: -131.143581 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -452.489850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.489850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.042033 (E_RNA) where: Base-Base interactions energy: -327.099 where: short stacking energy: -113.846 Base-Backbone interact. energy: 0.246 local terms energy: -130.188327 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 4.552 (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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -460.336312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.336312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.393054 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -128.485 Base-Backbone interact. energy: -0.190 local terms energy: -121.647126 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -587.474310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.474310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.931027 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.239 local terms energy: -171.906438 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.086 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: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -576.336918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.336918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712263 (E_RNA) where: Base-Base interactions energy: -409.663 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.009 local terms energy: -167.039591 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.495 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: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -570.328444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.328444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.665202 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.005 local terms energy: -165.684372 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -50.819 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -569.559857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.735288 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.001 local terms energy: -158.523179 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.124 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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -561.901970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.901970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.949588 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.000 local terms energy: -161.508515 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -511.231609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.231609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.989335 (E_RNA) where: Base-Base interactions energy: -363.215 where: short stacking energy: -132.464 Base-Backbone interact. energy: 2.306 local terms energy: -151.216331 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -478.057268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.057268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.034436 (E_RNA) where: Base-Base interactions energy: -349.887 where: short stacking energy: -123.634 Base-Backbone interact. energy: -1.238 local terms energy: -130.909512 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -465.403605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.403605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.307381 (E_RNA) where: Base-Base interactions energy: -332.910 where: short stacking energy: -121.745 Base-Backbone interact. energy: -0.008 local terms energy: -133.389199 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -465.301427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.301427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.271361 (E_RNA) where: Base-Base interactions energy: -341.652 where: short stacking energy: -126.326 Base-Backbone interact. energy: 4.262 local terms energy: -135.908970 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -469.791946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.791946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.033150 (E_RNA) where: Base-Base interactions energy: -345.217 where: short stacking energy: -125.111 Base-Backbone interact. energy: 1.128 local terms energy: -128.944893 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -583.858600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.006773 (E_RNA) where: Base-Base interactions energy: -430.193 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.002 local terms energy: -153.857979 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -577.973318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.973318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.199889 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.002 local terms energy: -161.603540 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -572.480203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057150 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.000 local terms energy: -158.941329 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -49.580 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: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -571.717237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.717237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.260092 (E_RNA) where: Base-Base interactions energy: -416.243 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.003 local terms energy: -156.356760 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -556.897773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.897773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.279103 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.000 local terms energy: -157.002501 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.337 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: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -511.851921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.851921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.448148 (E_RNA) where: Base-Base interactions energy: -371.944 where: short stacking energy: -135.626 Base-Backbone interact. energy: 1.654 local terms energy: -143.760438 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -477.246152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.246152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.426366 (E_RNA) where: Base-Base interactions energy: -345.581 where: short stacking energy: -121.878 Base-Backbone interact. energy: -0.140 local terms energy: -133.704904 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -464.542833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.542833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.464075 (E_RNA) where: Base-Base interactions energy: -341.808 where: short stacking energy: -122.217 Base-Backbone interact. energy: 2.660 local terms energy: -127.316254 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -471.141190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.141190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.475542 (E_RNA) where: Base-Base interactions energy: -336.005 where: short stacking energy: -131.305 Base-Backbone interact. energy: -0.363 local terms energy: -137.107956 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -454.515125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.515125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.158664 (E_RNA) where: Base-Base interactions energy: -336.313 where: short stacking energy: -121.598 Base-Backbone interact. energy: 4.282 local terms energy: -124.126923 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -582.152962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.620789 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.284 local terms energy: -165.053868 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -52.177 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: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -580.167545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.167545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.392250 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.004 local terms energy: -161.356280 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -51.930 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -566.445281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.445281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.695192 (E_RNA) where: Base-Base interactions energy: -410.228 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.000 local terms energy: -156.466779 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.947 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -561.240466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.379477 (E_RNA) where: Base-Base interactions energy: -401.822 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.001 local terms energy: -159.557069 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -47.855 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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -555.955449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.955449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.048868 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.003 local terms energy: -153.422632 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.950 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: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -500.088327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.088327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.872589 (E_RNA) where: Base-Base interactions energy: -357.273 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.821 local terms energy: -143.778483 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -509.050071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.050071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.491316 (E_RNA) where: Base-Base interactions energy: -381.227 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.051 local terms energy: -128.854469 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -473.840921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.840921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.983922 (E_RNA) where: Base-Base interactions energy: -335.987 where: short stacking energy: -132.343 Base-Backbone interact. energy: 0.052 local terms energy: -141.048717 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -469.238659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.238659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.005992 (E_RNA) where: Base-Base interactions energy: -349.577 where: short stacking energy: -135.510 Base-Backbone interact. energy: 2.418 local terms energy: -122.865787 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -458.797142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.797142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.201638 (E_RNA) where: Base-Base interactions energy: -338.132 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.686 local terms energy: -124.383753 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -586.511333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.511333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917686 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.001 local terms energy: -164.246942 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.201 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: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -569.012037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.012037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204465 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.005 local terms energy: -159.666955 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -568.202593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.202593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.712046 (E_RNA) where: Base-Base interactions energy: -408.458 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.289 local terms energy: -159.965004 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -46.526 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: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -566.264065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.264065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691750 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.002 local terms energy: -154.519232 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -48.248 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: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -491.320945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.320945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.807999 (E_RNA) where: Base-Base interactions energy: -356.814 where: short stacking energy: -124.132 Base-Backbone interact. energy: 1.038 local terms energy: -136.031756 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -37.607 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: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -540.545570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.545570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.901492 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.009 local terms energy: -140.420037 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -49.026 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: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -465.482601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.482601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.323656 (E_RNA) where: Base-Base interactions energy: -351.670 where: short stacking energy: -133.023 Base-Backbone interact. energy: -0.798 local terms energy: -119.728898 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -473.590328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.590328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.113056 (E_RNA) where: Base-Base interactions energy: -344.770 where: short stacking energy: -124.635 Base-Backbone interact. energy: -0.490 local terms energy: -132.329672 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -464.777922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.777922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.851857 (E_RNA) where: Base-Base interactions energy: -343.319 where: short stacking energy: -128.880 Base-Backbone interact. energy: -0.619 local terms energy: -121.914285 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -469.265641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.265641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362984 (E_RNA) where: Base-Base interactions energy: -356.724 where: short stacking energy: -127.503 Base-Backbone interact. energy: 3.644 local terms energy: -117.282490 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -581.821598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.821598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928317 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.001 local terms energy: -165.418764 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.434 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: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -575.745832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.745832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.056674 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.002 local terms energy: -163.199891 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -50.878 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: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -564.719208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.719208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.888973 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -155.446 Base-Backbone interact. energy: 0.041 local terms energy: -155.479177 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -513.368300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.368300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.016939 (E_RNA) where: Base-Base interactions energy: -366.958 where: short stacking energy: -135.752 Base-Backbone interact. energy: 0.329 local terms energy: -150.387543 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -557.995127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.995127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168834 (E_RNA) where: Base-Base interactions energy: -408.305 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.001 local terms energy: -149.863534 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.038 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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -470.093104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.093104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.838018 (E_RNA) where: Base-Base interactions energy: -339.006 where: short stacking energy: -127.408 Base-Backbone interact. energy: -0.401 local terms energy: -133.968861 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -541.413146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.413146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.636077 (E_RNA) where: Base-Base interactions energy: -402.184 where: short stacking energy: -154.590 Base-Backbone interact. energy: 0.046 local terms energy: -139.498691 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -45.836 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -480.612955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.612955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.870952 (E_RNA) where: Base-Base interactions energy: -351.884 where: short stacking energy: -132.514 Base-Backbone interact. energy: 1.283 local terms energy: -133.269581 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -476.263467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.263467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.744342 (E_RNA) where: Base-Base interactions energy: -352.436 where: short stacking energy: -133.178 Base-Backbone interact. energy: 1.187 local terms energy: -127.495426 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -492.412887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.412887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.181090 (E_RNA) where: Base-Base interactions energy: -375.264 where: short stacking energy: -138.623 Base-Backbone interact. energy: 0.437 local terms energy: -118.353923 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -579.697910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.697910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.757016 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.002 local terms energy: -164.690604 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -50.852 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: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -586.258120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.258120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.356431 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.043 local terms energy: -163.342716 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.062 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: 254 Temperature: 1.000000 Total energy: -572.372920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.372920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788974 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.006 local terms energy: -159.777165 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -53.290 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -526.055066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.055066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.491667 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -132.301 Base-Backbone interact. energy: 0.880 local terms energy: -144.684829 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -39.077 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: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -562.844032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.844032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038990 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.000 local terms energy: -160.401445 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -46.637 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: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -468.112070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.112070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.387699 (E_RNA) where: Base-Base interactions energy: -336.725 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.250 local terms energy: -138.451319 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -535.496320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.496320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.775418 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -145.201 Base-Backbone interact. energy: -0.009 local terms energy: -145.956370 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -47.140 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -491.618085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.989990 (E_RNA) where: Base-Base interactions energy: -356.712 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.307 local terms energy: -136.971182 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -471.964159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.964159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.604952 (E_RNA) where: Base-Base interactions energy: -353.418 where: short stacking energy: -121.188 Base-Backbone interact. energy: 10.581 local terms energy: -131.768134 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -439.792573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.792573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.482341 (E_RNA) where: Base-Base interactions energy: -318.183 where: short stacking energy: -118.983 Base-Backbone interact. energy: 4.996 local terms energy: -129.295068 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -581.625602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.704784 (E_RNA) where: Base-Base interactions energy: -418.058 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.000 local terms energy: -163.646600 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -52.233 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -580.613876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.613876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.644588 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.008 local terms energy: -155.856252 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.778 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: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -566.121369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369231 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.001 local terms energy: -157.510484 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -51.415 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: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -561.303660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.303660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.362924 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -151.597 Base-Backbone interact. energy: -0.001 local terms energy: -154.611519 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.355 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: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -518.856116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.856116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.654654 (E_RNA) where: Base-Base interactions energy: -377.358 where: short stacking energy: -141.209 Base-Backbone interact. energy: 0.386 local terms energy: -142.682914 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -558.802008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.802008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.093794 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.000 local terms energy: -153.430209 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -45.851 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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -475.700389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.700389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.061560 (E_RNA) where: Base-Base interactions energy: -348.414 where: short stacking energy: -134.445 Base-Backbone interact. energy: 0.721 local terms energy: -132.431211 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -491.775342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.775342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.730513 (E_RNA) where: Base-Base interactions energy: -357.832 where: short stacking energy: -132.235 Base-Backbone interact. energy: 3.314 local terms energy: -138.211795 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.955 (S_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: 255 Temperature: 1.300000 Total energy: -468.738804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.738804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.224291 (E_RNA) where: Base-Base interactions energy: -344.830 where: short stacking energy: -121.715 Base-Backbone interact. energy: -0.463 local terms energy: -125.931106 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -435.096572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.096572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.513697 (E_RNA) where: Base-Base interactions energy: -328.147 where: short stacking energy: -119.911 Base-Backbone interact. energy: 1.660 local terms energy: -114.026977 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -588.994295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.994295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.068753 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.000 local terms energy: -163.588336 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.589 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: 256 Temperature: 0.950000 Total energy: -580.067713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.067713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.459040 (E_RNA) where: Base-Base interactions energy: -417.119 where: short stacking energy: -158.243 Base-Backbone interact. energy: 0.784 local terms energy: -164.123957 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -51.762 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -571.711471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.711471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.926659 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.000 local terms energy: -159.532010 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -51.289 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: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -555.757484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.757484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.873169 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.001 local terms energy: -147.293491 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -558.054292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.054292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.530791 (E_RNA) where: Base-Base interactions energy: -399.513 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.004 local terms energy: -159.014049 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -495.622653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.622653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.724885 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.172 local terms energy: -141.179837 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -496.556478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.556478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.202639 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -134.197 Base-Backbone interact. energy: 3.299 local terms energy: -135.927387 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -451.642618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.642618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.092789 (E_RNA) where: Base-Base interactions energy: -330.826 where: short stacking energy: -126.811 Base-Backbone interact. energy: 2.716 local terms energy: -126.635527 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -470.736538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.736538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.123737 (E_RNA) where: Base-Base interactions energy: -337.821 where: short stacking energy: -125.654 Base-Backbone interact. energy: -1.437 local terms energy: -134.488984 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -460.749071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.749071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.483461 (E_RNA) where: Base-Base interactions energy: -331.531 where: short stacking energy: -121.096 Base-Backbone interact. energy: 0.615 local terms energy: -131.567397 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -591.831456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.831456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870108 (E_RNA) where: Base-Base interactions energy: -420.849 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.244 local terms energy: -170.777763 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -52.160 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: 257 Temperature: 0.950000 Total energy: -579.297125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.517107 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.001 local terms energy: -166.592566 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -48.537 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -582.902242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.015660 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.001 local terms energy: -167.707788 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -51.919 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: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -567.431067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.431067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616291 (E_RNA) where: Base-Base interactions energy: -412.990 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.123 local terms energy: -154.502808 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.571 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: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -549.275834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.275834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.975915 (E_RNA) where: Base-Base interactions energy: -392.507 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.046 local terms energy: -157.422612 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.925 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: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -500.658550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.658550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.474033 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -132.149 Base-Backbone interact. energy: -0.418 local terms energy: -134.073408 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -496.765910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.765910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.873191 (E_RNA) where: Base-Base interactions energy: -370.388 where: short stacking energy: -134.046 Base-Backbone interact. energy: -0.768 local terms energy: -127.717387 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -464.380042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.380042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.245915 (E_RNA) where: Base-Base interactions energy: -335.523 where: short stacking energy: -123.053 Base-Backbone interact. energy: -0.301 local terms energy: -132.421804 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -457.244207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.244207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.926570 (E_RNA) where: Base-Base interactions energy: -335.367 where: short stacking energy: -121.398 Base-Backbone interact. energy: 1.010 local terms energy: -124.601895 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -469.721619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.721619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.746178 (E_RNA) where: Base-Base interactions energy: -346.586 where: short stacking energy: -128.478 Base-Backbone interact. energy: -0.812 local terms energy: -127.348069 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -587.306315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.306315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.768296 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.001 local terms energy: -165.724501 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -52.975 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: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -577.474587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.474587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568438 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.001 local terms energy: -159.877544 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.650 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -578.191253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.191253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.544069 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.240 local terms energy: -166.341491 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -49.583 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: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -567.933986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.253145 (E_RNA) where: Base-Base interactions energy: -412.166 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.241 local terms energy: -155.846078 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -51.254 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -549.976471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300385 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.125 local terms energy: -152.546542 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -50.097 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -522.022478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.022478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.392534 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -146.129 Base-Backbone interact. energy: 0.448 local terms energy: -134.447596 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -503.138625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.138625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.542556 (E_RNA) where: Base-Base interactions energy: -367.755 where: short stacking energy: -130.030 Base-Backbone interact. energy: 0.952 local terms energy: -136.739755 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -41.786 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: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -463.752890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.752890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.797566 (E_RNA) where: Base-Base interactions energy: -346.880 where: short stacking energy: -129.027 Base-Backbone interact. energy: 1.159 local terms energy: -119.077131 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -466.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.373313 (E_RNA) where: Base-Base interactions energy: -339.954 where: short stacking energy: -120.527 Base-Backbone interact. energy: 2.622 local terms energy: -130.041209 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 1.129 (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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -451.419281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.419281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.089419 (E_RNA) where: Base-Base interactions energy: -329.049 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.018 local terms energy: -126.030611 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -589.343975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.343975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.443352 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.001 local terms energy: -168.109704 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -52.095 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -580.420011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.420011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315735 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.001 local terms energy: -165.629910 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -51.883 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: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -578.329506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.329506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583690 (E_RNA) where: Base-Base interactions energy: -417.590 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.001 local terms energy: -160.992980 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.147 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: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -562.421613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.421613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.764140 (E_RNA) where: Base-Base interactions energy: -403.777 where: short stacking energy: -152.335 Base-Backbone interact. energy: 0.921 local terms energy: -159.907678 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -50.355 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: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -552.825402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.825402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.497728 (E_RNA) where: Base-Base interactions energy: -398.138 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.001 local terms energy: -155.359290 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -46.274 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -511.476267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.476267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.425285 (E_RNA) where: Base-Base interactions energy: -364.990 where: short stacking energy: -134.942 Base-Backbone interact. energy: 0.459 local terms energy: -149.894376 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -502.310084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.310084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.910743 (E_RNA) where: Base-Base interactions energy: -367.755 where: short stacking energy: -139.249 Base-Backbone interact. energy: 0.097 local terms energy: -135.252420 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -36.369 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: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -466.752356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.752356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.845641 (E_RNA) where: Base-Base interactions energy: -345.439 where: short stacking energy: -130.925 Base-Backbone interact. energy: 0.869 local terms energy: -126.276047 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -462.558545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.558545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.412184 (E_RNA) where: Base-Base interactions energy: -340.368 where: short stacking energy: -125.698 Base-Backbone interact. energy: 1.714 local terms energy: -124.758571 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -463.966738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.966738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.244636 (E_RNA) where: Base-Base interactions energy: -348.389 where: short stacking energy: -127.268 Base-Backbone interact. energy: -0.252 local terms energy: -118.244336 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -589.282423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582194 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.005 local terms energy: -170.678500 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -52.099 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: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -579.168130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.168130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631913 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.001 local terms energy: -163.774217 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -51.045 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: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -572.314914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.367604 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.004 local terms energy: -160.541065 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -563.798967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.798967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848820 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.231 local terms energy: -151.376541 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.150 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: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -526.094638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.094638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.514811 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -136.129 Base-Backbone interact. energy: 1.935 local terms energy: -150.801939 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -523.213286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.213286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.751148 (E_RNA) where: Base-Base interactions energy: -386.809 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.006 local terms energy: -136.935908 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -505.022429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.022429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.281408 (E_RNA) where: Base-Base interactions energy: -373.743 where: short stacking energy: -134.955 Base-Backbone interact. energy: 1.425 local terms energy: -133.962692 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -463.507491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.507491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.791289 (E_RNA) where: Base-Base interactions energy: -341.759 where: short stacking energy: -129.541 Base-Backbone interact. energy: 0.774 local terms energy: -131.806262 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -457.106295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.106295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.817872 (E_RNA) where: Base-Base interactions energy: -337.204 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.380 local terms energy: -125.451606 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -450.005550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.005550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.385961 (E_RNA) where: Base-Base interactions energy: -324.692 where: short stacking energy: -118.122 Base-Backbone interact. energy: -0.587 local terms energy: -128.107179 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -591.680501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.680501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077000 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.000 local terms energy: -171.572335 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.814 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: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -578.714375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.714375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.810153 (E_RNA) where: Base-Base interactions energy: -414.154 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.001 local terms energy: -164.655294 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.511 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: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -572.039132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.039132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.259646 (E_RNA) where: Base-Base interactions energy: -404.412 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.017 local terms energy: -167.830764 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -49.065 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: 261 Temperature: 1.050000 Total energy: -534.289460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.289460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.754522 (E_RNA) where: Base-Base interactions energy: -389.581 where: short stacking energy: -149.136 Base-Backbone interact. energy: 3.894 local terms energy: -149.304967 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -554.048358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.048358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.353811 (E_RNA) where: Base-Base interactions energy: -400.381 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.038 local terms energy: -153.934717 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.287 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: 261 Temperature: 1.150000 Total energy: -501.721843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.721843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.924192 (E_RNA) where: Base-Base interactions energy: -371.657 where: short stacking energy: -132.680 Base-Backbone interact. energy: 1.542 local terms energy: -132.808761 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 1.202 (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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -525.451975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.451975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.952395 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -148.100 Base-Backbone interact. energy: -0.021 local terms energy: -133.802893 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -44.995 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: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -472.517834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.517834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.390759 (E_RNA) where: Base-Base interactions energy: -336.015 where: short stacking energy: -117.100 Base-Backbone interact. energy: 1.835 local terms energy: -141.209855 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -449.526695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.526695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.133829 (E_RNA) where: Base-Base interactions energy: -327.202 where: short stacking energy: -123.646 Base-Backbone interact. energy: -1.441 local terms energy: -127.491704 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -449.739383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.739383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.153445 (E_RNA) where: Base-Base interactions energy: -325.915 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.085 local terms energy: -127.153758 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -586.066272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.066272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.222451 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.004 local terms energy: -158.519782 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -50.813 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -588.991181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.991181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156776 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.001 local terms energy: -171.959456 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.897 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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -533.612704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.030478 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -142.910 Base-Backbone interact. energy: 0.099 local terms energy: -141.242696 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -38.653 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -560.129040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459890 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.005 local terms energy: -151.846825 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.082 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: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -558.598464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.598464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.346389 (E_RNA) where: Base-Base interactions energy: -410.657 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.021 local terms energy: -148.667807 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -46.814 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: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -500.475606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.475606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.911863 (E_RNA) where: Base-Base interactions energy: -361.522 where: short stacking energy: -127.498 Base-Backbone interact. energy: 4.848 local terms energy: -144.237721 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -39.869 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: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -523.103863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.103863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.772299 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.032 local terms energy: -148.531561 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -477.910277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.910277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.816743 (E_RNA) where: Base-Base interactions energy: -350.558 where: short stacking energy: -129.990 Base-Backbone interact. energy: -1.075 local terms energy: -128.493268 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -464.017527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.017527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.473456 (E_RNA) where: Base-Base interactions energy: -349.583 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.363 local terms energy: -117.527539 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 3.456 (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: 262 Temperature: 1.350000 Total energy: -467.661887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.661887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.970580 (E_RNA) where: Base-Base interactions energy: -344.028 where: short stacking energy: -125.272 Base-Backbone interact. energy: 0.143 local terms energy: -125.085539 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -585.113206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.939176 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.000 local terms energy: -168.691754 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -577.959873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.959873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.603745 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.001 local terms energy: -163.225055 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.759 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: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -531.503221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.503221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.829245 (E_RNA) where: Base-Base interactions energy: -389.900 where: short stacking energy: -146.135 Base-Backbone interact. energy: -1.121 local terms energy: -141.060312 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -559.491087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.491087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926555 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -156.145 Base-Backbone interact. energy: 0.023 local terms energy: -152.149548 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -555.068711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.068711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.392737 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.001 local terms energy: -166.522823 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -50.921 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: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -527.475166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.475166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.657310 (E_RNA) where: Base-Base interactions energy: -391.685 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.014 local terms energy: -135.958022 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -46.949 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -498.133164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.133164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.728392 (E_RNA) where: Base-Base interactions energy: -372.120 where: short stacking energy: -137.638 Base-Backbone interact. energy: -0.464 local terms energy: -126.143769 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -36.779 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: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -476.751555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.751555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.066459 (E_RNA) where: Base-Base interactions energy: -352.831 where: short stacking energy: -131.400 Base-Backbone interact. energy: 0.436 local terms energy: -126.671715 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 2.315 (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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -481.819036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.819036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.353923 (E_RNA) where: Base-Base interactions energy: -352.653 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.346 local terms energy: -129.354859 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -39.071 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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -454.614076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.614076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.920659 (E_RNA) where: Base-Base interactions energy: -334.473 where: short stacking energy: -115.695 Base-Backbone interact. energy: 0.061 local terms energy: -122.508477 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 2.307 (S_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: 264 Temperature: 0.900000 Total energy: -590.644707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.644707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.783581 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.041 local terms energy: -169.302666 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -50.161 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -576.608845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.608845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.212323 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.001 local terms energy: -159.854607 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.092 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: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -577.435510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.623285 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.000 local terms energy: -164.260925 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -534.195100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.195100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.461677 (E_RNA) where: Base-Base interactions energy: -390.890 where: short stacking energy: -147.428 Base-Backbone interact. energy: 0.549 local terms energy: -144.670270 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -561.219332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.219332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.501525 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.006 local terms energy: -144.358786 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -49.393 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -527.636264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.636264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.901554 (E_RNA) where: Base-Base interactions energy: -383.332 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.044 local terms energy: -144.526162 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -43.963 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: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -485.968507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.968507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.091780 (E_RNA) where: Base-Base interactions energy: -343.315 where: short stacking energy: -123.435 Base-Backbone interact. energy: -0.947 local terms energy: -142.828993 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 1.123 (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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -480.403218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.403218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.920552 (E_RNA) where: Base-Base interactions energy: -365.631 where: short stacking energy: -129.525 Base-Backbone interact. energy: 1.529 local terms energy: -116.818896 where: bonds (distance) C4'-P energy: -8.327 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.517 (S_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: 264 Temperature: 1.300000 Total energy: -490.275697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.275697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.035140 (E_RNA) where: Base-Base interactions energy: -358.510 where: short stacking energy: -129.837 Base-Backbone interact. energy: 1.368 local terms energy: -133.893533 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -41.612 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -448.071756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.071756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.098205 (E_RNA) where: Base-Base interactions energy: -327.974 where: short stacking energy: -122.439 Base-Backbone interact. energy: -0.693 local terms energy: -124.431690 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -583.880702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.880702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.098226 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.002 local terms energy: -156.561879 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -580.616646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.616646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031289 (E_RNA) where: Base-Base interactions energy: -416.230 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.001 local terms energy: -164.800256 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.860 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: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -566.751786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.751786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842942 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.003 local terms energy: -157.737477 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -49.885 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -563.125863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.125863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.231514 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.002 local terms energy: -156.773638 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -49.874 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: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -528.641408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.641408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.297134 (E_RNA) where: Base-Base interactions energy: -385.966 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.261 local terms energy: -143.069536 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -42.202 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -543.913597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.913597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.185380 (E_RNA) where: Base-Base interactions energy: -404.608 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.128 local terms energy: -139.449789 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -49.278 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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -488.210327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.210327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.884389 (E_RNA) where: Base-Base interactions energy: -360.866 where: short stacking energy: -133.894 Base-Backbone interact. energy: 0.214 local terms energy: -129.232378 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 1.674 (S_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: -489.891863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.891863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.958604 (E_RNA) where: Base-Base interactions energy: -373.498 where: short stacking energy: -141.656 Base-Backbone interact. energy: 1.725 local terms energy: -119.185626 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -473.964343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.964343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.002049 (E_RNA) where: Base-Base interactions energy: -356.158 where: short stacking energy: -131.888 Base-Backbone interact. energy: -0.102 local terms energy: -118.741574 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -442.641033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.641033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.569611 (E_RNA) where: Base-Base interactions energy: -328.003 where: short stacking energy: -116.331 Base-Backbone interact. energy: 0.059 local terms energy: -119.625216 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -582.350580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832438 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.001 local terms energy: -168.396219 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -49.634 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -584.481661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.571533 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.035 local terms energy: -163.256645 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -50.960 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: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -562.074027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.282833 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.004 local terms energy: -151.998763 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.209 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: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -570.051736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.051736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.470608 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.001 local terms energy: -161.504294 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.882 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: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -521.175796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.175796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.594371 (E_RNA) where: Base-Base interactions energy: -380.411 where: short stacking energy: -143.436 Base-Backbone interact. energy: 1.055 local terms energy: -143.281140 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -544.451503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.451503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.882780 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.479 local terms energy: -143.947218 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -49.350 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -505.661830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.661830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.233923 (E_RNA) where: Base-Base interactions energy: -367.519 where: short stacking energy: -136.531 Base-Backbone interact. energy: 4.661 local terms energy: -143.477298 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -474.200842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.200842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.172979 (E_RNA) where: Base-Base interactions energy: -353.065 where: short stacking energy: -124.396 Base-Backbone interact. energy: -1.304 local terms energy: -122.804324 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -472.470577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.470577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.289196 (E_RNA) where: Base-Base interactions energy: -351.522 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.052 local terms energy: -121.715478 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -452.741578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.741578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.192667 (E_RNA) where: Base-Base interactions energy: -342.848 where: short stacking energy: -127.488 Base-Backbone interact. energy: 1.387 local terms energy: -113.731680 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -576.157042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.157042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338983 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.004 local terms energy: -157.541876 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.020 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: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -576.728577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.728577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.151084 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.001 local terms energy: -158.492021 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.844 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: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -565.032374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.032374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.305223 (E_RNA) where: Base-Base interactions energy: -409.378 where: short stacking energy: -160.641 Base-Backbone interact. energy: 0.065 local terms energy: -156.163135 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -536.812423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.812423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.074964 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.537 local terms energy: -146.713074 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -41.794 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: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -557.137752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.137752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.484072 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.003 local terms energy: -150.547173 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.558 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -516.821429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.821429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.426013 (E_RNA) where: Base-Base interactions energy: -370.618 where: short stacking energy: -132.670 Base-Backbone interact. energy: -0.301 local terms energy: -147.110576 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -542.733075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.733075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.121502 (E_RNA) where: Base-Base interactions energy: -391.581 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.002 local terms energy: -151.538055 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.785 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: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -483.111440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.111440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.542089 (E_RNA) where: Base-Base interactions energy: -354.236 where: short stacking energy: -126.238 Base-Backbone interact. energy: -0.768 local terms energy: -130.537738 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -478.974148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.974148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.506362 (E_RNA) where: Base-Base interactions energy: -356.461 where: short stacking energy: -127.018 Base-Backbone interact. energy: 2.425 local terms energy: -125.469663 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -36.445 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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -450.372965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.372965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.856691 (E_RNA) where: Base-Base interactions energy: -329.926 where: short stacking energy: -115.457 Base-Backbone interact. energy: 1.066 local terms energy: -124.996959 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -579.049263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.049263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455361 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.132 local terms energy: -159.646919 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -52.811 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: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -573.639586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.639586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.932758 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.043 local terms energy: -151.443279 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.336 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: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -537.400303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.400303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.060304 (E_RNA) where: Base-Base interactions energy: -377.866 where: short stacking energy: -142.885 Base-Backbone interact. energy: -1.216 local terms energy: -159.092615 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -562.062226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.062226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.431376 (E_RNA) where: Base-Base interactions energy: -407.923 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.003 local terms energy: -154.505098 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -48.666 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: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -561.694738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.694738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.811003 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.007 local terms energy: -159.522513 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.143 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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -509.232749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.232749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.732614 (E_RNA) where: Base-Base interactions energy: -375.066 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.019 local terms energy: -135.012708 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -551.720947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.720947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.960655 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.001 local terms energy: -153.395164 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.264 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -460.904817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.904817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.151120 (E_RNA) where: Base-Base interactions energy: -343.586 where: short stacking energy: -127.416 Base-Backbone interact. energy: 1.260 local terms energy: -123.824901 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -476.905097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.905097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.084976 (E_RNA) where: Base-Base interactions energy: -364.642 where: short stacking energy: -135.730 Base-Backbone interact. energy: 5.937 local terms energy: -120.872578 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -438.866388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.866388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.879242 (E_RNA) where: Base-Base interactions energy: -330.752 where: short stacking energy: -122.634 Base-Backbone interact. energy: 1.315 local terms energy: -111.442330 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -582.241530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.241530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350281 (E_RNA) where: Base-Base interactions energy: -414.037 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.021 local terms energy: -168.292025 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.115 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: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -570.338841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.338841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.578008 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.058 local terms energy: -150.598192 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -48.547 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: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -535.566972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.566972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.747867 (E_RNA) where: Base-Base interactions energy: -384.928 where: short stacking energy: -140.930 Base-Backbone interact. energy: -1.333 local terms energy: -149.629198 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -564.704987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.704987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.252598 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.001 local terms energy: -160.096792 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -558.543774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.543774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.733752 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.009 local terms energy: -156.068335 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -48.446 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: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -550.001402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.001402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.529118 (E_RNA) where: Base-Base interactions energy: -398.826 where: short stacking energy: -147.750 Base-Backbone interact. energy: -0.004 local terms energy: -151.699088 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.093 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: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -523.857739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.857739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.422112 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -137.574 Base-Backbone interact. energy: 0.612 local terms energy: -141.459785 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -474.535780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.535780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.954732 (E_RNA) where: Base-Base interactions energy: -331.177 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.091 local terms energy: -146.686754 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -479.334029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.334029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.125879 (E_RNA) where: Base-Base interactions energy: -357.952 where: short stacking energy: -130.479 Base-Backbone interact. energy: -0.066 local terms energy: -126.802229 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -470.555534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.555534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.995775 (E_RNA) where: Base-Base interactions energy: -350.780 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.176 local terms energy: -122.039304 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 2.440 (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: 270 Temperature: 0.900000 Total energy: -578.913194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.913194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116415 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.004 local terms energy: -160.200222 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -47.317 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -578.976178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.976178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.175579 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.001 local terms energy: -169.460217 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.746 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -574.472348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815629 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.123 local terms energy: -155.480954 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.378 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -528.845785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.845785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.356813 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -138.930 Base-Backbone interact. energy: -0.367 local terms energy: -149.499546 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -40.988 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: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -560.219980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.441860 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.243 local terms energy: -153.968913 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -50.714 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: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -548.906574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.906574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445000 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.046 local terms energy: -156.621843 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -523.124668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.124668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.678833 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -146.644 Base-Backbone interact. energy: 2.200 local terms energy: -142.703418 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -478.411023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.411023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.922495 (E_RNA) where: Base-Base interactions energy: -358.573 where: short stacking energy: -126.687 Base-Backbone interact. energy: 0.216 local terms energy: -122.564595 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -470.726311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.726311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.380090 (E_RNA) where: Base-Base interactions energy: -355.401 where: short stacking energy: -129.618 Base-Backbone interact. energy: -0.020 local terms energy: -116.958492 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -442.755759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.755759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.965910 (E_RNA) where: Base-Base interactions energy: -318.517 where: short stacking energy: -114.365 Base-Backbone interact. energy: 0.740 local terms energy: -126.189035 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -584.780021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.780021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.018725 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.002 local terms energy: -168.116677 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -51.200 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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -579.814940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.814940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.196165 (E_RNA) where: Base-Base interactions energy: -420.344 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.001 local terms energy: -159.851622 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -51.284 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: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -572.192096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.192096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.618400 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.059 local terms energy: -158.241026 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -51.077 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -561.090579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.090579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.490969 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.002 local terms energy: -156.335394 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.943 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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -534.605912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.605912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.858291 (E_RNA) where: Base-Base interactions energy: -395.988 where: short stacking energy: -147.408 Base-Backbone interact. energy: 6.737 local terms energy: -145.607533 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -42.767 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: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -529.111827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.111827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.750803 (E_RNA) where: Base-Base interactions energy: -390.801 where: short stacking energy: -147.899 Base-Backbone interact. energy: 2.359 local terms energy: -142.376042 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -549.421891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.936231 (E_RNA) where: Base-Base interactions energy: -408.197 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.006 local terms energy: -141.733007 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -48.634 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: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -470.886580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.886580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.195973 (E_RNA) where: Base-Base interactions energy: -359.235 where: short stacking energy: -134.281 Base-Backbone interact. energy: 0.864 local terms energy: -114.824870 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -473.198906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.198906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.558377 (E_RNA) where: Base-Base interactions energy: -348.069 where: short stacking energy: -131.139 Base-Backbone interact. energy: -0.456 local terms energy: -127.033639 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -447.661747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.661747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.843649 (E_RNA) where: Base-Base interactions energy: -324.321 where: short stacking energy: -121.934 Base-Backbone interact. energy: -0.591 local terms energy: -123.931082 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -588.969805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144593 (E_RNA) where: Base-Base interactions energy: -417.047 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.033 local terms energy: -172.064047 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -51.014 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: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -571.769717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.769717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860503 (E_RNA) where: Base-Base interactions energy: -410.313 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.045 local terms energy: -161.502626 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -49.240 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: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -565.314195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.385530 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.072 local terms energy: -154.008264 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -50.112 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: 272 Temperature: 1.050000 Total energy: -555.400919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574705 (E_RNA) where: Base-Base interactions energy: -408.841 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.002 local terms energy: -146.731609 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.726 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: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -526.660581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.660581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.106301 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -145.520 Base-Backbone interact. energy: 5.748 local terms energy: -139.079136 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -508.630165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.630165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.173749 (E_RNA) where: Base-Base interactions energy: -367.618 where: short stacking energy: -136.033 Base-Backbone interact. energy: 0.286 local terms energy: -141.841929 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -37.346 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: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -556.097185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.097185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.417138 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -151.742 Base-Backbone interact. energy: 0.207 local terms energy: -165.254691 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -52.158 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: 272 Temperature: 1.250000 Total energy: -468.436779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.436779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.454566 (E_RNA) where: Base-Base interactions energy: -350.474 where: short stacking energy: -123.711 Base-Backbone interact. energy: 5.795 local terms energy: -126.776170 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -478.326942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.326942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.212240 (E_RNA) where: Base-Base interactions energy: -355.700 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.680 local terms energy: -124.831619 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -444.332394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.332394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.300607 (E_RNA) where: Base-Base interactions energy: -330.844 where: short stacking energy: -109.922 Base-Backbone interact. energy: -0.316 local terms energy: -114.140462 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -590.458924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.458924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561660 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.000 local terms energy: -168.568196 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -48.225 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -573.657683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.657683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768175 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.000 local terms energy: -160.782053 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -48.458 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -554.635277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.635277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.816901 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.245 local terms energy: -146.142240 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.921 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: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -534.651997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.651997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.874435 (E_RNA) where: Base-Base interactions energy: -394.003 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.063 local terms energy: -140.809032 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -39.222 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -569.285849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.285849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.628511 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.004 local terms energy: -157.983221 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.764 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: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -549.974068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.974068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.447737 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.006 local terms energy: -142.594974 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -48.721 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -485.839856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.839856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.793215 (E_RNA) where: Base-Base interactions energy: -357.058 where: short stacking energy: -131.484 Base-Backbone interact. energy: -0.148 local terms energy: -129.586646 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -476.534315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.534315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.404209 (E_RNA) where: Base-Base interactions energy: -360.355 where: short stacking energy: -132.876 Base-Backbone interact. energy: -0.573 local terms energy: -116.476402 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -466.685279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.685279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.454591 (E_RNA) where: Base-Base interactions energy: -329.542 where: short stacking energy: -123.219 Base-Backbone interact. energy: -0.651 local terms energy: -140.261700 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -453.149969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.149969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.098590 (E_RNA) where: Base-Base interactions energy: -329.648 where: short stacking energy: -121.740 Base-Backbone interact. energy: 0.018 local terms energy: -125.468538 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -579.179903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.179903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520008 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.003 local terms energy: -166.338523 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -51.722 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -580.294845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.294845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364791 (E_RNA) where: Base-Base interactions energy: -417.218 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.068 local terms energy: -163.078460 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.858 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: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -565.666144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794106 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.021 local terms energy: -153.134131 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.189 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -541.935028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.935028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.092007 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -150.850 Base-Backbone interact. energy: 2.030 local terms energy: -137.504354 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -40.491 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -564.413330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.413330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683424 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.005 local terms energy: -152.103802 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -558.641409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.967428 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.001 local terms energy: -146.618208 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.695 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: 274 Temperature: 1.200000 Total energy: -485.072919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.072919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.163524 (E_RNA) where: Base-Base interactions energy: -365.126 where: short stacking energy: -129.761 Base-Backbone interact. energy: 4.477 local terms energy: -125.514838 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -493.836431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.836431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.766846 (E_RNA) where: Base-Base interactions energy: -365.064 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.037 local terms energy: -129.665826 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -466.152337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.152337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.435895 (E_RNA) where: Base-Base interactions energy: -334.546 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.995 local terms energy: -135.894804 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -456.541933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.541933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.880621 (E_RNA) where: Base-Base interactions energy: -330.307 where: short stacking energy: -125.867 Base-Backbone interact. energy: -0.048 local terms energy: -128.525232 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -586.276131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.276131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454545 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -152.948 Base-Backbone interact. energy: 0.388 local terms energy: -170.119475 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.322 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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -581.563592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.563592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.952287 (E_RNA) where: Base-Base interactions energy: -424.167 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.001 local terms energy: -157.783864 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -51.896 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -557.504507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.504507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861781 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.012 local terms energy: -161.640027 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.165 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: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -545.611186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.611186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.744762 (E_RNA) where: Base-Base interactions energy: -404.308 where: short stacking energy: -151.510 Base-Backbone interact. energy: 0.794 local terms energy: -142.938889 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -561.682823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.682823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.921854 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.165 local terms energy: -155.537493 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -49.541 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: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -550.833615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.833615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.308428 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.000 local terms energy: -149.196524 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.869 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: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -499.939283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.939283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.513457 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -133.353 Base-Backbone interact. energy: 4.326 local terms energy: -137.451236 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -38.422 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: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -477.820278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.820278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.144123 (E_RNA) where: Base-Base interactions energy: -341.974 where: short stacking energy: -123.871 Base-Backbone interact. energy: -1.441 local terms energy: -138.729348 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 4.324 (S_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: 275 Temperature: 1.300000 Total energy: -460.229097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.229097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.248073 (E_RNA) where: Base-Base interactions energy: -354.961 where: short stacking energy: -128.015 Base-Backbone interact. energy: -0.126 local terms energy: -109.161215 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -467.738830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.738830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.496279 (E_RNA) where: Base-Base interactions energy: -345.578 where: short stacking energy: -122.725 Base-Backbone interact. energy: -0.035 local terms energy: -123.883805 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -584.048505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.437807 (E_RNA) where: Base-Base interactions energy: -414.127 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.008 local terms energy: -170.302398 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.860 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: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -572.259762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.259762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522964 (E_RNA) where: Base-Base interactions energy: -411.975 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.001 local terms energy: -160.546746 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.527 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: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -565.209016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.209016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.187171 (E_RNA) where: Base-Base interactions energy: -408.047 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.579 local terms energy: -157.561271 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.978 (S_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: 276 Temperature: 1.050000 Total energy: -535.439885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.439885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795327 (E_RNA) where: Base-Base interactions energy: -390.736 where: short stacking energy: -141.931 Base-Backbone interact. energy: 2.289 local terms energy: -147.348479 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -42.237 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: 276 Temperature: 1.100000 Total energy: -552.611463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.611463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.815575 (E_RNA) where: Base-Base interactions energy: -404.103 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.203 local terms energy: -150.559964 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -552.498283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.136734 (E_RNA) where: Base-Base interactions energy: -407.314 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.001 local terms energy: -145.821993 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -482.456202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.456202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.699928 (E_RNA) where: Base-Base interactions energy: -354.991 where: short stacking energy: -132.558 Base-Backbone interact. energy: 4.589 local terms energy: -136.297854 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 4.244 (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: 276 Temperature: 1.250000 Total energy: -478.802122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.802122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.010874 (E_RNA) where: Base-Base interactions energy: -345.335 where: short stacking energy: -128.410 Base-Backbone interact. energy: -0.300 local terms energy: -134.376214 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 1.209 (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: 276 Temperature: 1.300000 Total energy: -472.913007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.913007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.024344 (E_RNA) where: Base-Base interactions energy: -345.930 where: short stacking energy: -123.322 Base-Backbone interact. energy: 1.079 local terms energy: -131.173450 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 3.111 (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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -471.563551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.563551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.277307 (E_RNA) where: Base-Base interactions energy: -345.934 where: short stacking energy: -129.554 Base-Backbone interact. energy: 0.378 local terms energy: -127.720618 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -590.651698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.651698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.838340 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.009 local terms energy: -168.733347 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -52.342 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: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -569.693323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.693323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.075155 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.004 local terms energy: -159.982472 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.426 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -569.428526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.428526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.687188 (E_RNA) where: Base-Base interactions energy: -403.564 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.002 local terms energy: -166.121392 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.820 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: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -572.304902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.304902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.432455 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.001 local terms energy: -145.285820 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -51.092 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -542.499825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.499825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.691268 (E_RNA) where: Base-Base interactions energy: -400.052 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.183 local terms energy: -142.456052 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -42.689 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: 277 Temperature: 1.150000 Total energy: -554.801709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.801709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.936245 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.002 local terms energy: -139.291693 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -47.723 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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -486.919132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.919132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.867917 (E_RNA) where: Base-Base interactions energy: -356.989 where: short stacking energy: -129.940 Base-Backbone interact. energy: -0.266 local terms energy: -131.613694 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -469.574860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.574860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.140685 (E_RNA) where: Base-Base interactions energy: -353.278 where: short stacking energy: -127.171 Base-Backbone interact. energy: 4.662 local terms energy: -123.524570 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -470.738915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.738915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.653346 (E_RNA) where: Base-Base interactions energy: -347.254 where: short stacking energy: -127.358 Base-Backbone interact. energy: -1.113 local terms energy: -124.287286 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -468.921336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.921336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.792194 (E_RNA) where: Base-Base interactions energy: -350.854 where: short stacking energy: -124.459 Base-Backbone interact. energy: 3.144 local terms energy: -122.082524 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -584.241112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.241112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.522103 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.003 local terms energy: -175.187224 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -51.080 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: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -574.979969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.979969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.216151 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.002 local terms energy: -152.400144 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.692 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: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -561.956390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.956390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.224062 (E_RNA) where: Base-Base interactions energy: -401.960 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.450 local terms energy: -159.813622 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.920 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: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -566.795644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.001235 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.004 local terms energy: -166.153530 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -51.812 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: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -557.704405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.704405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.855240 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.003 local terms energy: -137.237883 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -47.353 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -536.542017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.542017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.765051 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -146.596 Base-Backbone interact. energy: 0.327 local terms energy: -144.451181 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -40.794 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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -494.157750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.157750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.351622 (E_RNA) where: Base-Base interactions energy: -355.985 where: short stacking energy: -126.598 Base-Backbone interact. energy: 0.002 local terms energy: -139.368932 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -472.750907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.750907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.738857 (E_RNA) where: Base-Base interactions energy: -342.256 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.023 local terms energy: -132.459868 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -485.444113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.444113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.190675 (E_RNA) where: Base-Base interactions energy: -366.552 where: short stacking energy: -136.190 Base-Backbone interact. energy: 0.158 local terms energy: -119.796073 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -463.358024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.358024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.296485 (E_RNA) where: Base-Base interactions energy: -342.699 where: short stacking energy: -133.334 Base-Backbone interact. energy: 1.714 local terms energy: -130.311779 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -585.305646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.305646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.880906 (E_RNA) where: Base-Base interactions energy: -420.534 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.002 local terms energy: -165.344860 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.196 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: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -579.085676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.085676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.476834 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.425 local terms energy: -163.000654 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.496 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -565.097108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.097108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495612 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.004 local terms energy: -153.870883 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -49.112 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -570.197293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.197293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.609042 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.004 local terms energy: -150.123963 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.923 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: 279 Temperature: 1.100000 Total energy: -552.016507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.016507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.184651 (E_RNA) where: Base-Base interactions energy: -406.649 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.001 local terms energy: -145.533747 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -51.056 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -495.445752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.445752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.683446 (E_RNA) where: Base-Base interactions energy: -364.009 where: short stacking energy: -135.853 Base-Backbone interact. energy: -1.021 local terms energy: -133.653156 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 3.238 (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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -530.198261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.674268 (E_RNA) where: Base-Base interactions energy: -382.864 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.245 local terms energy: -147.565207 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -499.706700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.706700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.111523 (E_RNA) where: Base-Base interactions energy: -377.886 where: short stacking energy: -136.403 Base-Backbone interact. energy: 0.255 local terms energy: -122.479986 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -38.151 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: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -460.094352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.094352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.540586 (E_RNA) where: Base-Base interactions energy: -333.815 where: short stacking energy: -115.347 Base-Backbone interact. energy: -0.108 local terms energy: -130.617495 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -447.253491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.253491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.841274 (E_RNA) where: Base-Base interactions energy: -324.247 where: short stacking energy: -118.765 Base-Backbone interact. energy: -1.020 local terms energy: -124.574239 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -580.972374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.972374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125994 (E_RNA) where: Base-Base interactions energy: -413.083 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.289 local terms energy: -167.754137 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.453 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -571.519372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.519372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973156 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.000 local terms energy: -160.888060 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -47.845 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: 280 Temperature: 1.000000 Total energy: -568.049402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.049402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.364683 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.001 local terms energy: -153.944714 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.737 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -570.083340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.083340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.362952 (E_RNA) where: Base-Base interactions energy: -411.911 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.052 local terms energy: -158.623033 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -496.666704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.666704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.762539 (E_RNA) where: Base-Base interactions energy: -358.658 where: short stacking energy: -131.778 Base-Backbone interact. energy: -0.073 local terms energy: -139.031309 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -526.538597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.538597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.836191 (E_RNA) where: Base-Base interactions energy: -384.549 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.322 local terms energy: -141.965403 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -46.018 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -515.053470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.053470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.732641 (E_RNA) where: Base-Base interactions energy: -371.195 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.262 local terms energy: -147.275416 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -490.880307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.880307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.606657 (E_RNA) where: Base-Base interactions energy: -365.179 where: short stacking energy: -134.584 Base-Backbone interact. energy: 0.303 local terms energy: -126.730893 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.726 (S_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: 280 Temperature: 1.300000 Total energy: -449.797477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.797477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.565281 (E_RNA) where: Base-Base interactions energy: -335.201 where: short stacking energy: -121.120 Base-Backbone interact. energy: 0.613 local terms energy: -116.976675 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -448.632706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.632706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.674435 (E_RNA) where: Base-Base interactions energy: -338.268 where: short stacking energy: -125.212 Base-Backbone interact. energy: 0.327 local terms energy: -114.733372 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -579.813437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.813437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.062264 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.028 local terms energy: -167.148774 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -51.667 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -575.006533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.266309 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.001 local terms energy: -164.119677 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -49.836 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: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -575.626160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.883995 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.001 local terms energy: -161.143579 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.462 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -518.320269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.320269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.560857 (E_RNA) where: Base-Base interactions energy: -378.969 where: short stacking energy: -138.636 Base-Backbone interact. energy: 0.763 local terms energy: -140.354742 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -36.832 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -547.685093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.685093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.299235 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.008 local terms energy: -150.219623 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.317 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: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -532.253659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.253659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.738716 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -142.148 Base-Backbone interact. energy: 1.154 local terms energy: -141.648287 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -532.365455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.365455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.872225 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.005 local terms energy: -135.007976 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -48.349 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: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -431.865952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.865952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.373430 (E_RNA) where: Base-Base interactions energy: -323.952 where: short stacking energy: -109.759 Base-Backbone interact. energy: -0.061 local terms energy: -110.360464 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -488.461931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.461931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.382920 (E_RNA) where: Base-Base interactions energy: -359.563 where: short stacking energy: -132.207 Base-Backbone interact. energy: -0.103 local terms energy: -131.717635 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -450.192874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.192874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.141808 (E_RNA) where: Base-Base interactions energy: -333.385 where: short stacking energy: -128.046 Base-Backbone interact. energy: -0.160 local terms energy: -120.596899 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -587.382250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.382250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759262 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.004 local terms energy: -165.097968 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -51.112 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: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -577.874268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055398 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.006 local terms energy: -156.183111 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.062 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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -572.783330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.783330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.909305 (E_RNA) where: Base-Base interactions energy: -413.108 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.042 local terms energy: -159.759136 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -51.401 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: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -504.736816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.736816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.163787 (E_RNA) where: Base-Base interactions energy: -362.225 where: short stacking energy: -136.964 Base-Backbone interact. energy: -0.238 local terms energy: -143.700597 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -548.879875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.879875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.176487 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.184 local terms energy: -145.413983 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -522.659750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.659750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.409591 (E_RNA) where: Base-Base interactions energy: -376.151 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.007 local terms energy: -147.252293 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -542.131674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.131674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.588034 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.038 local terms energy: -147.463048 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -45.406 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -421.198126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.198126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.862665 (E_RNA) where: Base-Base interactions energy: -338.811 where: short stacking energy: -123.070 Base-Backbone interact. energy: 2.052 local terms energy: -87.102938 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -480.809472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.809472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.535520 (E_RNA) where: Base-Base interactions energy: -352.346 where: short stacking energy: -128.100 Base-Backbone interact. energy: -0.066 local terms energy: -130.123832 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -453.154281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.154281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.254357 (E_RNA) where: Base-Base interactions energy: -333.210 where: short stacking energy: -120.599 Base-Backbone interact. energy: 0.703 local terms energy: -122.747645 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -581.806387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.806387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.864724 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.006 local terms energy: -162.968455 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -47.803 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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -576.120447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.335896 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.001 local terms energy: -161.174499 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -49.080 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -563.769603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.769603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.077087 (E_RNA) where: Base-Base interactions energy: -400.861 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.000 local terms energy: -163.215858 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.533 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: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -559.879066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.879066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.355048 (E_RNA) where: Base-Base interactions energy: -412.547 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.599 local terms energy: -149.619124 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -496.303786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.303786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.433415 (E_RNA) where: Base-Base interactions energy: -358.314 where: short stacking energy: -131.052 Base-Backbone interact. energy: -0.123 local terms energy: -139.996832 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -529.185639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.185639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.673267 (E_RNA) where: Base-Base interactions energy: -383.137 where: short stacking energy: -139.080 Base-Backbone interact. energy: -0.004 local terms energy: -146.532520 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -46.049 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: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -506.640019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.640019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.961499 (E_RNA) where: Base-Base interactions energy: -375.790 where: short stacking energy: -141.261 Base-Backbone interact. energy: 1.375 local terms energy: -132.547285 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -43.257 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -478.492078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.492078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.569045 (E_RNA) where: Base-Base interactions energy: -357.206 where: short stacking energy: -129.740 Base-Backbone interact. energy: 1.200 local terms energy: -123.563271 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 1.077 (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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -423.547261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.547261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.968113 (E_RNA) where: Base-Base interactions energy: -317.848 where: short stacking energy: -111.884 Base-Backbone interact. energy: 1.041 local terms energy: -109.161561 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 2.421 (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: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -453.182565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.182565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.550733 (E_RNA) where: Base-Base interactions energy: -335.426 where: short stacking energy: -130.704 Base-Backbone interact. energy: -0.107 local terms energy: -125.293255 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -585.589737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.589737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.734053 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.294 local terms energy: -161.263381 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -51.448 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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -584.474088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566660 (E_RNA) where: Base-Base interactions energy: -422.502 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.007 local terms energy: -162.057388 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -52.561 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: 284 Temperature: 1.000000 Total energy: -563.298611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.673890 (E_RNA) where: Base-Base interactions energy: -411.709 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.028 local terms energy: -153.788669 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -557.057203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.057203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.445907 (E_RNA) where: Base-Base interactions energy: -409.851 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.002 local terms energy: -147.592829 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -49.689 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: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -536.975319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.975319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.612103 (E_RNA) where: Base-Base interactions energy: -386.326 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.014 local terms energy: -151.272072 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.637 (S_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: 284 Temperature: 1.150000 Total energy: -485.510827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.510827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.594249 (E_RNA) where: Base-Base interactions energy: -356.383 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.514 local terms energy: -131.696696 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -505.528897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.528897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.119105 (E_RNA) where: Base-Base interactions energy: -382.858 where: short stacking energy: -144.930 Base-Backbone interact. energy: 0.502 local terms energy: -123.762677 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -39.538 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: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -500.092104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.092104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.575776 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -138.568 Base-Backbone interact. energy: 3.267 local terms energy: -120.589017 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -40.099 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: 284 Temperature: 1.300000 Total energy: -462.960059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.960059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.818756 (E_RNA) where: Base-Base interactions energy: -335.579 where: short stacking energy: -121.037 Base-Backbone interact. energy: 0.105 local terms energy: -128.343994 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -452.246561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.246561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.247805 (E_RNA) where: Base-Base interactions energy: -351.372 where: short stacking energy: -127.465 Base-Backbone interact. energy: -1.749 local terms energy: -102.501249 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -8.902 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -585.840747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.840747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.104522 (E_RNA) where: Base-Base interactions energy: -421.859 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.001 local terms energy: -164.244287 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -51.846 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: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -573.250154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.250154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.388424 (E_RNA) where: Base-Base interactions energy: -416.410 where: short stacking energy: -161.748 Base-Backbone interact. energy: 0.048 local terms energy: -157.026463 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.505 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: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -575.713049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.713049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.962100 (E_RNA) where: Base-Base interactions energy: -406.302 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.156 local terms energy: -169.503853 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -51.817 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -570.997910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.997910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.169968 (E_RNA) where: Base-Base interactions energy: -418.359 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.001 local terms energy: -152.810326 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -48.372 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: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -555.144981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.144981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535651 (E_RNA) where: Base-Base interactions energy: -407.914 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.000 local terms energy: -147.621080 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -49.064 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: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -501.060605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.060605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.585953 (E_RNA) where: Base-Base interactions energy: -374.483 where: short stacking energy: -136.048 Base-Backbone interact. energy: 2.347 local terms energy: -129.449903 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -38.688 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: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -468.306946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.306946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.206834 (E_RNA) where: Base-Base interactions energy: -346.001 where: short stacking energy: -133.129 Base-Backbone interact. energy: -0.342 local terms energy: -125.864050 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -500.649886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.649886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.296053 (E_RNA) where: Base-Base interactions energy: -364.956 where: short stacking energy: -135.186 Base-Backbone interact. energy: -0.654 local terms energy: -136.918487 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -465.017458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.017458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.198650 (E_RNA) where: Base-Base interactions energy: -342.448 where: short stacking energy: -125.503 Base-Backbone interact. energy: 0.454 local terms energy: -124.204922 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -36.260 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: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -468.413762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.413762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.702838 (E_RNA) where: Base-Base interactions energy: -342.189 where: short stacking energy: -124.304 Base-Backbone interact. energy: -0.176 local terms energy: -128.338017 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -585.351166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.351166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410118 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.000 local terms energy: -160.983048 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.739 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: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -577.891927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.891927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.160867 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.001 local terms energy: -163.734831 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -561.030058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.030058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.200897 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.002 local terms energy: -156.757068 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.011 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: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -561.092938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.092938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232227 (E_RNA) where: Base-Base interactions energy: -412.748 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.006 local terms energy: -148.478529 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -50.391 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -558.210990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.210990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.665272 (E_RNA) where: Base-Base interactions energy: -398.712 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.124 local terms energy: -159.829956 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -52.503 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: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -503.235446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.235446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.154194 (E_RNA) where: Base-Base interactions energy: -363.055 where: short stacking energy: -129.552 Base-Backbone interact. energy: 0.051 local terms energy: -142.697729 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -468.272819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.272819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.938897 (E_RNA) where: Base-Base interactions energy: -340.605 where: short stacking energy: -128.948 Base-Backbone interact. energy: 1.193 local terms energy: -134.526158 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 5.666 (S_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: 286 Temperature: 1.250000 Total energy: -486.564777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.564777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.812860 (E_RNA) where: Base-Base interactions energy: -357.238 where: short stacking energy: -126.260 Base-Backbone interact. energy: -0.374 local terms energy: -129.214453 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -480.363969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.363969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.026205 (E_RNA) where: Base-Base interactions energy: -353.298 where: short stacking energy: -133.699 Base-Backbone interact. energy: 0.600 local terms energy: -129.328212 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -451.436353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.436353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.500244 (E_RNA) where: Base-Base interactions energy: -323.599 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.769 local terms energy: -131.131741 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -584.295653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.295653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.529184 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.122 local terms energy: -169.035483 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -50.272 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -581.955232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.108956 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.006 local terms energy: -163.086390 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -565.563334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.563334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.019003 (E_RNA) where: Base-Base interactions energy: -408.534 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.001 local terms energy: -157.484398 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -50.965 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -559.232542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.232542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.591985 (E_RNA) where: Base-Base interactions energy: -411.101 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.002 local terms energy: -148.488931 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -49.028 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: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -552.850452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.850452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.936192 (E_RNA) where: Base-Base interactions energy: -401.389 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.003 local terms energy: -151.544463 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -47.862 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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -477.139191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.139191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.186977 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -138.822 Base-Backbone interact. energy: 1.010 local terms energy: -121.396961 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -517.873883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.873883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.011783 (E_RNA) where: Base-Base interactions energy: -389.921 where: short stacking energy: -138.874 Base-Backbone interact. energy: 1.876 local terms energy: -130.689846 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -476.813148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.813148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.331640 (E_RNA) where: Base-Base interactions energy: -358.812 where: short stacking energy: -129.722 Base-Backbone interact. energy: 6.743 local terms energy: -126.263051 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -469.232316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.232316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.989935 (E_RNA) where: Base-Base interactions energy: -347.113 where: short stacking energy: -134.480 Base-Backbone interact. energy: 2.781 local terms energy: -130.935866 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -442.343347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.343347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.013956 (E_RNA) where: Base-Base interactions energy: -329.107 where: short stacking energy: -121.364 Base-Backbone interact. energy: 0.262 local terms energy: -116.168283 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -589.780065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.780065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.880946 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.001 local terms energy: -165.723641 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -50.683 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: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -574.744713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.034313 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.001 local terms energy: -158.970091 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -574.558736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.558736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.643632 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.000 local terms energy: -168.919360 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -49.900 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: 288 Temperature: 1.050000 Total energy: -563.940765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.940765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350554 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.124 local terms energy: -153.051884 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.201 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: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -498.614302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.614302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.388173 (E_RNA) where: Base-Base interactions energy: -371.794 where: short stacking energy: -142.220 Base-Backbone interact. energy: 2.169 local terms energy: -130.763146 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -536.797418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.797418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.532857 (E_RNA) where: Base-Base interactions energy: -389.821 where: short stacking energy: -145.164 Base-Backbone interact. energy: 1.076 local terms energy: -148.787445 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.282 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: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -491.922790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.922790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.516305 (E_RNA) where: Base-Base interactions energy: -363.688 where: short stacking energy: -130.056 Base-Backbone interact. energy: 2.365 local terms energy: -133.308208 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -499.427065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.427065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.882265 (E_RNA) where: Base-Base interactions energy: -384.226 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.009 local terms energy: -115.647075 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -468.064239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.064239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.985132 (E_RNA) where: Base-Base interactions energy: -360.375 where: short stacking energy: -130.168 Base-Backbone interact. energy: -1.410 local terms energy: -115.200297 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -472.082572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.082572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.961525 (E_RNA) where: Base-Base interactions energy: -350.456 where: short stacking energy: -132.840 Base-Backbone interact. energy: 1.029 local terms energy: -127.637124 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -592.776305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847177 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.001 local terms energy: -165.987576 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -50.714 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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -586.876933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.876933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205472 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.001 local terms energy: -170.893594 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -51.875 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: 289 Temperature: 1.000000 Total energy: -565.608957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.608957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.802860 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.011 local terms energy: -155.460238 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -565.365835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.365835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.752773 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.157 local terms energy: -154.634070 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -48.858 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -486.663762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.663762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.871763 (E_RNA) where: Base-Base interactions energy: -358.634 where: short stacking energy: -140.603 Base-Backbone interact. energy: 1.469 local terms energy: -132.706035 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -554.100571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.100571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290574 (E_RNA) where: Base-Base interactions energy: -408.469 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.007 local terms energy: -145.814367 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -48.092 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -479.818742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.818742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.460179 (E_RNA) where: Base-Base interactions energy: -350.964 where: short stacking energy: -131.248 Base-Backbone interact. energy: 0.252 local terms energy: -131.007048 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -487.190245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.190245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.267813 (E_RNA) where: Base-Base interactions energy: -351.813 where: short stacking energy: -137.699 Base-Backbone interact. energy: -0.158 local terms energy: -137.297253 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -465.462338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.462338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.253831 (E_RNA) where: Base-Base interactions energy: -350.495 where: short stacking energy: -129.274 Base-Backbone interact. energy: -0.331 local terms energy: -116.428425 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -449.540435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.540435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.391183 (E_RNA) where: Base-Base interactions energy: -328.065 where: short stacking energy: -115.429 Base-Backbone interact. energy: 4.578 local terms energy: -127.904478 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -578.371202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.371202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.847698 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.123 local terms energy: -156.654530 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -590.864877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249780 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.001 local terms energy: -174.218139 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -52.328 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -575.301897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.301897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.639959 (E_RNA) where: Base-Base interactions energy: -414.766 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.042 local terms energy: -160.832219 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -51.806 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -567.684343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.684343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.146019 (E_RNA) where: Base-Base interactions energy: -410.030 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.000 local terms energy: -158.448793 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -553.905460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.905460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.431433 (E_RNA) where: Base-Base interactions energy: -408.610 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.005 local terms energy: -145.816694 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -46.955 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -484.276630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.276630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.576343 (E_RNA) where: Base-Base interactions energy: -342.548 where: short stacking energy: -129.130 Base-Backbone interact. energy: 1.531 local terms energy: -147.559490 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -500.430841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.430841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.822563 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -138.593 Base-Backbone interact. energy: 0.915 local terms energy: -123.253787 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -40.155 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: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -477.539637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.539637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.608662 (E_RNA) where: Base-Base interactions energy: -346.138 where: short stacking energy: -123.013 Base-Backbone interact. energy: -0.260 local terms energy: -132.210007 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -442.789491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.789491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.942500 (E_RNA) where: Base-Base interactions energy: -336.286 where: short stacking energy: -124.418 Base-Backbone interact. energy: 2.756 local terms energy: -111.412498 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -459.341260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.341260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.963997 (E_RNA) where: Base-Base interactions energy: -343.032 where: short stacking energy: -129.354 Base-Backbone interact. energy: 2.303 local terms energy: -122.402018 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -582.827046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934337 (E_RNA) where: Base-Base interactions energy: -418.585 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.535 local terms energy: -163.814684 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.491 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: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -581.271859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.271859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.725181 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.000 local terms energy: -165.013762 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -52.041 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -579.051412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.051412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.296794 (E_RNA) where: Base-Base interactions energy: -417.400 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.011 local terms energy: -161.885876 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.768 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -564.319298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.319298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563818 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -162.147 Base-Backbone interact. energy: 0.804 local terms energy: -151.533157 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -566.281680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894107 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.001 local terms energy: -157.746395 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.172 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: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -496.470266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.470266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.765975 (E_RNA) where: Base-Base interactions energy: -384.531 where: short stacking energy: -140.639 Base-Backbone interact. energy: 1.426 local terms energy: -113.660994 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -37.506 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -489.866146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.866146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.762566 (E_RNA) where: Base-Base interactions energy: -348.502 where: short stacking energy: -131.209 Base-Backbone interact. energy: -0.032 local terms energy: -143.228882 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -478.017417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.017417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.591112 (E_RNA) where: Base-Base interactions energy: -349.834 where: short stacking energy: -122.454 Base-Backbone interact. energy: -0.194 local terms energy: -128.563444 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -36.523 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -467.102679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.102679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.990479 (E_RNA) where: Base-Base interactions energy: -340.000 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.678 local terms energy: -132.312139 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -467.583696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.583696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.684740 (E_RNA) where: Base-Base interactions energy: -341.987 where: short stacking energy: -117.389 Base-Backbone interact. energy: 1.495 local terms energy: -128.214718 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -586.004597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.004597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.297668 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.001 local terms energy: -167.352082 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.450 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: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -583.757328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879477 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.001 local terms energy: -162.317585 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -50.870 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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -561.933959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.933959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.373832 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.002 local terms energy: -159.925631 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -567.929991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.929991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.052813 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.001 local terms energy: -166.296218 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.046 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: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -557.411222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.411222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.587685 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.004 local terms energy: -155.539862 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -50.239 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: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -505.922086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.922086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.209881 (E_RNA) where: Base-Base interactions energy: -377.742 where: short stacking energy: -133.925 Base-Backbone interact. energy: 0.705 local terms energy: -131.023306 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -478.474332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.474332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.276463 (E_RNA) where: Base-Base interactions energy: -350.478 where: short stacking energy: -120.801 Base-Backbone interact. energy: 1.820 local terms energy: -130.925969 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -479.282686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.282686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.389790 (E_RNA) where: Base-Base interactions energy: -350.342 where: short stacking energy: -129.557 Base-Backbone interact. energy: 0.898 local terms energy: -130.945634 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -461.435837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.435837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.650602 (E_RNA) where: Base-Base interactions energy: -341.635 where: short stacking energy: -124.121 Base-Backbone interact. energy: -0.833 local terms energy: -123.454310 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -453.420382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.420382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.869307 (E_RNA) where: Base-Base interactions energy: -334.003 where: short stacking energy: -122.300 Base-Backbone interact. energy: 2.301 local terms energy: -123.168088 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -581.877055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.043887 (E_RNA) where: Base-Base interactions energy: -421.175 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.002 local terms energy: -160.867498 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.570 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: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -573.955516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.024180 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.003 local terms energy: -153.747154 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -50.738 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: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -578.021690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.101349 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.002 local terms energy: -160.756274 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.344 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: 293 Temperature: 1.050000 Total energy: -561.404130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.404130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.942710 (E_RNA) where: Base-Base interactions energy: -413.142 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.148 local terms energy: -148.652745 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -49.301 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: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -566.261204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.261204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.283962 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.001 local terms energy: -159.281589 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.105 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: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -507.908003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.908003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.807365 (E_RNA) where: Base-Base interactions energy: -381.294 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.274 local terms energy: -127.239508 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -39.275 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: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -482.820901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.820901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.543178 (E_RNA) where: Base-Base interactions energy: -349.375 where: short stacking energy: -121.601 Base-Backbone interact. energy: 2.171 local terms energy: -136.339425 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.722 (S_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: 293 Temperature: 1.250000 Total energy: -477.664800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.664800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.356596 (E_RNA) where: Base-Base interactions energy: -340.937 where: short stacking energy: -121.914 Base-Backbone interact. energy: 1.058 local terms energy: -139.478022 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -470.662308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.662308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.531316 (E_RNA) where: Base-Base interactions energy: -341.918 where: short stacking energy: -126.944 Base-Backbone interact. energy: 0.854 local terms energy: -132.467027 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -452.826574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.826574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.217878 (E_RNA) where: Base-Base interactions energy: -342.418 where: short stacking energy: -127.931 Base-Backbone interact. energy: 1.276 local terms energy: -113.075816 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 1.391 (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: 294 Temperature: 0.900000 Total energy: -579.267705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.365962 (E_RNA) where: Base-Base interactions energy: -413.134 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.001 local terms energy: -166.230958 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -52.220 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -578.439429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.439429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933415 (E_RNA) where: Base-Base interactions energy: -413.283 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.001 local terms energy: -165.648846 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -571.175594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.175594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.385290 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.001 local terms energy: -156.931626 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -49.494 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: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -576.393418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.393418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574936 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.156 local terms energy: -161.585679 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.728 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: 294 Temperature: 1.100000 Total energy: -528.336589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.336589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785616 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.159 local terms energy: -138.706525 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -40.261 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: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -563.397348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.397348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.655160 (E_RNA) where: Base-Base interactions energy: -408.917 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.001 local terms energy: -154.737523 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -47.655 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -488.647912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.647912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.929538 (E_RNA) where: Base-Base interactions energy: -354.327 where: short stacking energy: -122.448 Base-Backbone interact. energy: 1.067 local terms energy: -137.383871 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -494.754541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.754541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.680442 (E_RNA) where: Base-Base interactions energy: -362.641 where: short stacking energy: -125.581 Base-Backbone interact. energy: -0.043 local terms energy: -136.612872 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -484.757481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.757481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.029455 (E_RNA) where: Base-Base interactions energy: -344.045 where: short stacking energy: -124.178 Base-Backbone interact. energy: -0.618 local terms energy: -142.366247 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -455.564490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.564490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.422763 (E_RNA) where: Base-Base interactions energy: -334.221 where: short stacking energy: -113.709 Base-Backbone interact. energy: -0.434 local terms energy: -122.767838 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -584.049003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.049003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.182839 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.001 local terms energy: -160.215147 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -46.709 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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -583.861335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.861335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036868 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.001 local terms energy: -166.452314 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.905 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -567.938399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.938399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.179120 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.003 local terms energy: -156.956948 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.276 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -568.561578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.561578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.824741 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.001 local terms energy: -157.637242 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -51.356 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: 295 Temperature: 1.100000 Total energy: -520.172017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.172017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.558772 (E_RNA) where: Base-Base interactions energy: -382.878 where: short stacking energy: -147.132 Base-Backbone interact. energy: 0.869 local terms energy: -138.549873 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -38.229 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: 295 Temperature: 1.150000 Total energy: -556.094209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.094209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.332094 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -158.377 Base-Backbone interact. energy: -0.002 local terms energy: -142.388189 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -51.568 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: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -487.778321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.778321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.000944 (E_RNA) where: Base-Base interactions energy: -355.986 where: short stacking energy: -134.178 Base-Backbone interact. energy: 0.501 local terms energy: -134.516129 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -453.462197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.462197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.470674 (E_RNA) where: Base-Base interactions energy: -340.912 where: short stacking energy: -130.932 Base-Backbone interact. energy: 0.426 local terms energy: -117.984754 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -490.889354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.889354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.626027 (E_RNA) where: Base-Base interactions energy: -362.417 where: short stacking energy: -139.530 Base-Backbone interact. energy: -0.476 local terms energy: -130.676844 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -453.896087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.896087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.399574 (E_RNA) where: Base-Base interactions energy: -335.581 where: short stacking energy: -122.190 Base-Backbone interact. energy: 3.252 local terms energy: -123.070948 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 1.503 (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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -591.691087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.691087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.143233 (E_RNA) where: Base-Base interactions energy: -423.520 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.001 local terms energy: -168.621749 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -50.838 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: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -571.801641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.801641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.360651 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.013 local terms energy: -160.531941 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -50.337 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: 296 Temperature: 1.000000 Total energy: -569.296912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.296912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.569408 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.000 local terms energy: -159.886745 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.854 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: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -567.777524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.777524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.010114 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.001 local terms energy: -152.573184 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -49.270 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -564.665563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.665563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.803903 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.001 local terms energy: -146.526224 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.892 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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -515.120983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.120983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.838677 (E_RNA) where: Base-Base interactions energy: -377.832 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.530 local terms energy: -137.475797 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -43.004 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: 296 Temperature: 1.200000 Total energy: -490.269462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.269462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.684147 (E_RNA) where: Base-Base interactions energy: -350.344 where: short stacking energy: -141.498 Base-Backbone interact. energy: 5.380 local terms energy: -149.720303 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -469.945259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.945259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.533483 (E_RNA) where: Base-Base interactions energy: -348.387 where: short stacking energy: -126.949 Base-Backbone interact. energy: -0.560 local terms energy: -122.586926 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -479.064389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.064389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.938550 (E_RNA) where: Base-Base interactions energy: -351.376 where: short stacking energy: -128.927 Base-Backbone interact. energy: -0.231 local terms energy: -129.909406 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -477.846076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.846076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.262790 (E_RNA) where: Base-Base interactions energy: -356.347 where: short stacking energy: -128.467 Base-Backbone interact. energy: 2.597 local terms energy: -127.512111 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -580.013526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.441207 (E_RNA) where: Base-Base interactions energy: -408.782 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.000 local terms energy: -171.658521 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -52.703 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: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -581.107111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.107111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.254257 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.000 local terms energy: -159.962452 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -49.299 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -579.882089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.882089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.152482 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.001 local terms energy: -165.199008 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -51.316 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -559.942606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.942606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.231918 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.001 local terms energy: -144.052764 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -51.598 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: 297 Temperature: 1.100000 Total energy: -555.745131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.745131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.807190 (E_RNA) where: Base-Base interactions energy: -405.471 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.002 local terms energy: -150.334162 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.097 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -500.630668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.630668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.383729 (E_RNA) where: Base-Base interactions energy: -365.734 where: short stacking energy: -137.955 Base-Backbone interact. energy: 2.407 local terms energy: -139.136769 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -515.903751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.903751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.082600 (E_RNA) where: Base-Base interactions energy: -375.014 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.161 local terms energy: -141.907601 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -493.708937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.708937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.298813 (E_RNA) where: Base-Base interactions energy: -361.569 where: short stacking energy: -124.607 Base-Backbone interact. energy: 0.935 local terms energy: -133.832144 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -484.481774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.481774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.673028 (E_RNA) where: Base-Base interactions energy: -357.799 where: short stacking energy: -138.254 Base-Backbone interact. energy: 2.069 local terms energy: -129.942950 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -454.741452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.741452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.880325 (E_RNA) where: Base-Base interactions energy: -330.783 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.992 local terms energy: -125.105483 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -588.843850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.137702 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.001 local terms energy: -170.636504 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.595 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: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -578.706633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236357 (E_RNA) where: Base-Base interactions energy: -417.069 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.001 local terms energy: -162.425406 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -566.527215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.527215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.629304 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.042 local terms energy: -162.002169 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.358 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -562.058623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.058623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267385 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.005 local terms energy: -154.908559 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.432 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: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -562.695637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.863288 (E_RNA) where: Base-Base interactions energy: -405.975 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.001 local terms energy: -156.887296 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -48.497 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: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -514.868893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.868893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.532149 (E_RNA) where: Base-Base interactions energy: -371.801 where: short stacking energy: -136.452 Base-Backbone interact. energy: 0.826 local terms energy: -145.556920 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -510.064137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.064137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.547677 (E_RNA) where: Base-Base interactions energy: -383.702 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.781 local terms energy: -126.064244 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -39.600 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: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -484.386795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.386795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.702338 (E_RNA) where: Base-Base interactions energy: -352.262 where: short stacking energy: -133.256 Base-Backbone interact. energy: 1.026 local terms energy: -137.333802 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -490.865413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.865413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.524625 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -136.696 Base-Backbone interact. energy: 1.196 local terms energy: -127.647951 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -469.036538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.036538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.183154 (E_RNA) where: Base-Base interactions energy: -338.191 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.191 local terms energy: -134.801293 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 4.147 (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: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -585.145099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540259 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.000 local terms energy: -163.524085 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -49.545 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: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -564.186526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.186526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.363775 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.002 local terms energy: -155.666267 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -47.280 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: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -572.046457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.046457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237205 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -156.554 Base-Backbone interact. energy: 0.420 local terms energy: -168.050229 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -51.577 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -561.692391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.692391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.117403 (E_RNA) where: Base-Base interactions energy: -396.939 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.044 local terms energy: -165.134642 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -52.263 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -555.129666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.129666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.391038 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.631 local terms energy: -146.621707 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.171 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -524.599776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.599776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.058650 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -141.516 Base-Backbone interact. energy: -0.013 local terms energy: -137.289350 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -41.222 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: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -487.978586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.978586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.375805 (E_RNA) where: Base-Base interactions energy: -363.695 where: short stacking energy: -135.423 Base-Backbone interact. energy: 2.309 local terms energy: -131.989780 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 5.397 (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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -499.560652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.560652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.317394 (E_RNA) where: Base-Base interactions energy: -363.075 where: short stacking energy: -133.839 Base-Backbone interact. energy: 0.189 local terms energy: -138.755639 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -490.870658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.870658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.994226 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -136.349 Base-Backbone interact. energy: 1.237 local terms energy: -124.226302 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -473.225238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.225238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.618422 (E_RNA) where: Base-Base interactions energy: -344.203 where: short stacking energy: -123.709 Base-Backbone interact. energy: -0.708 local terms energy: -131.707636 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -588.080928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.080928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.281062 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.003 local terms energy: -163.750583 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.612 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -572.222780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.222780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356447 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.000 local terms energy: -155.346462 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -50.187 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -574.252031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.252031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.753188 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.007 local terms energy: -158.086175 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.588 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: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -563.353520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.558491 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.002 local terms energy: -151.065181 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -50.223 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: 300 Temperature: 1.100000 Total energy: -555.423287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.423287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.913413 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.001 local terms energy: -156.090758 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -47.903 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -519.636087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.636087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.085985 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -136.021 Base-Backbone interact. energy: 1.752 local terms energy: -143.644996 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -43.057 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -502.493640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.493640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.846864 (E_RNA) where: Base-Base interactions energy: -373.029 where: short stacking energy: -134.955 Base-Backbone interact. energy: 3.855 local terms energy: -135.050780 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -485.094969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.094969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.792576 (E_RNA) where: Base-Base interactions energy: -350.542 where: short stacking energy: -134.059 Base-Backbone interact. energy: 0.935 local terms energy: -137.184913 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -38.019 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -488.524126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.524126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.416316 (E_RNA) where: Base-Base interactions energy: -369.604 where: short stacking energy: -129.506 Base-Backbone interact. energy: 1.559 local terms energy: -121.371620 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.892 (S_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: 300 Temperature: 1.350000 Total energy: -464.854215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.854215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.019893 (E_RNA) where: Base-Base interactions energy: -342.357 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.430 local terms energy: -123.233632 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -594.882193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.882193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.220800 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.003 local terms energy: -175.393475 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -51.254 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: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -575.006613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.112738 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.003 local terms energy: -152.285337 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -49.988 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -571.698767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.698767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.995805 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.042 local terms energy: -166.805732 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.200 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -554.426017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.426017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.669906 (E_RNA) where: Base-Base interactions energy: -409.851 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.004 local terms energy: -144.815140 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.681 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: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -562.220390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.220390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765152 (E_RNA) where: Base-Base interactions energy: -404.383 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.003 local terms energy: -158.379363 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.536 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -492.369947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.369947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.226062 (E_RNA) where: Base-Base interactions energy: -365.981 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.158 local terms energy: -129.086882 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -514.372621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.372621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.738362 (E_RNA) where: Base-Base interactions energy: -384.092 where: short stacking energy: -142.096 Base-Backbone interact. energy: -0.022 local terms energy: -130.624284 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -38.804 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -480.022936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.022936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.214261 (E_RNA) where: Base-Base interactions energy: -354.518 where: short stacking energy: -126.135 Base-Backbone interact. energy: 2.310 local terms energy: -132.006067 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -482.610950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.610950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.586916 (E_RNA) where: Base-Base interactions energy: -351.657 where: short stacking energy: -135.731 Base-Backbone interact. energy: -0.503 local terms energy: -133.426868 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -451.584562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.584562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.709998 (E_RNA) where: Base-Base interactions energy: -328.340 where: short stacking energy: -109.041 Base-Backbone interact. energy: -0.524 local terms energy: -126.547372 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -589.482535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.482535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.859243 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.041 local terms energy: -169.686345 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -52.805 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -572.552223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.552223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807347 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.000 local terms energy: -159.941964 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -49.967 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: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -563.517121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.517121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.906192 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.002 local terms energy: -156.345940 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.673 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: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -557.555280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.555280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.031919 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.043 local terms energy: -152.695230 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -48.715 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: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -556.189864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.370389 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.240 local terms energy: -139.743505 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -47.773 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: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -491.253576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.253576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.511729 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.653 local terms energy: -124.691167 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -509.207292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.207292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.556826 (E_RNA) where: Base-Base interactions energy: -372.778 where: short stacking energy: -139.343 Base-Backbone interact. energy: -0.014 local terms energy: -136.764451 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -42.994 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: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -497.839096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.839096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.932461 (E_RNA) where: Base-Base interactions energy: -365.523 where: short stacking energy: -127.096 Base-Backbone interact. energy: -2.213 local terms energy: -133.196341 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -463.819967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.819967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.501088 (E_RNA) where: Base-Base interactions energy: -339.013 where: short stacking energy: -122.321 Base-Backbone interact. energy: -0.212 local terms energy: -126.276873 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 1.681 (S_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: 302 Temperature: 1.350000 Total energy: -471.136898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.136898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.927213 (E_RNA) where: Base-Base interactions energy: -355.728 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.032 local terms energy: -118.167120 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -589.041923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.041923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266971 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.001 local terms energy: -164.685917 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -51.039 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -580.567855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.567855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.708052 (E_RNA) where: Base-Base interactions energy: -410.943 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.005 local terms energy: -169.760493 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -51.857 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: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -572.519218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.519218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.703932 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.001 local terms energy: -161.973501 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -49.773 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -566.164701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691210 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.002 local terms energy: -166.095637 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -49.024 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: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -552.694337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.694337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.154640 (E_RNA) where: Base-Base interactions energy: -397.530 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.001 local terms energy: -155.622800 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.827 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: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -514.671904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.671904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.145888 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -137.199 Base-Backbone interact. energy: 0.281 local terms energy: -138.955307 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -485.657180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.657180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.139707 (E_RNA) where: Base-Base interactions energy: -369.146 where: short stacking energy: -139.212 Base-Backbone interact. energy: 5.550 local terms energy: -124.543290 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -463.249197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.249197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.208864 (E_RNA) where: Base-Base interactions energy: -349.556 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.669 local terms energy: -119.764792 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -476.844165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.844165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.051241 (E_RNA) where: Base-Base interactions energy: -345.538 where: short stacking energy: -131.292 Base-Backbone interact. energy: -0.045 local terms energy: -132.467940 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -457.714213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.714213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.983171 (E_RNA) where: Base-Base interactions energy: -330.609 where: short stacking energy: -117.304 Base-Backbone interact. energy: 0.780 local terms energy: -129.154308 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -585.540376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721108 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.017 local terms energy: -157.127540 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -51.465 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -568.895644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.895644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225554 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.124 local terms energy: -162.119402 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.066 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -576.047362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.047362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147159 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.001 local terms energy: -159.244203 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -568.534721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.064760 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.164 local terms energy: -158.812736 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.061 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: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -518.402900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.402900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.579857 (E_RNA) where: Base-Base interactions energy: -377.685 where: short stacking energy: -139.965 Base-Backbone interact. energy: -0.007 local terms energy: -142.887603 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -549.381284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.381284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.031359 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.042 local terms energy: -148.374116 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.734 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -491.519045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.519045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.619244 (E_RNA) where: Base-Base interactions energy: -355.002 where: short stacking energy: -133.120 Base-Backbone interact. energy: 2.806 local terms energy: -141.423458 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -475.086935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.086935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.681620 (E_RNA) where: Base-Base interactions energy: -354.321 where: short stacking energy: -134.653 Base-Backbone interact. energy: 3.290 local terms energy: -126.598503 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -475.994554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.994554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.117819 (E_RNA) where: Base-Base interactions energy: -352.311 where: short stacking energy: -128.426 Base-Backbone interact. energy: 0.038 local terms energy: -124.844903 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 1.123 (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: 304 Temperature: 1.350000 Total energy: -460.338611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.338611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.148947 (E_RNA) where: Base-Base interactions energy: -337.804 where: short stacking energy: -125.638 Base-Backbone interact. energy: -0.506 local terms energy: -127.839153 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 5.810 (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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -588.889507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.889507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.143387 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.001 local terms energy: -166.988385 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.502 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: 305 Temperature: 0.950000 Total energy: -575.156491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.156491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417223 (E_RNA) where: Base-Base interactions energy: -413.523 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.006 local terms energy: -161.889053 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.209 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -565.897292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.897292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.922789 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.001 local terms energy: -154.043242 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.775 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: 305 Temperature: 1.050000 Total energy: -565.950570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.950570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.357392 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -149.599 Base-Backbone interact. energy: -0.002 local terms energy: -159.743533 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.889 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -525.677243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.677243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.244151 (E_RNA) where: Base-Base interactions energy: -390.824 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.210 local terms energy: -135.210164 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -40.591 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: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -541.359971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.359971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.017502 (E_RNA) where: Base-Base interactions energy: -399.658 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.002 local terms energy: -143.422330 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -482.487609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.487609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.213249 (E_RNA) where: Base-Base interactions energy: -353.823 where: short stacking energy: -130.067 Base-Backbone interact. energy: 0.378 local terms energy: -130.146631 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -479.415660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.415660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.003242 (E_RNA) where: Base-Base interactions energy: -359.549 where: short stacking energy: -128.010 Base-Backbone interact. energy: 0.299 local terms energy: -122.110190 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -465.266335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.266335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.429957 (E_RNA) where: Base-Base interactions energy: -352.101 where: short stacking energy: -128.400 Base-Backbone interact. energy: 4.711 local terms energy: -120.040020 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -473.508235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.508235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.164893 (E_RNA) where: Base-Base interactions energy: -350.186 where: short stacking energy: -124.880 Base-Backbone interact. energy: 0.581 local terms energy: -125.560292 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -591.770933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925974 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.001 local terms energy: -167.244280 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.252 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: 306 Temperature: 0.950000 Total energy: -566.649057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023762 (E_RNA) where: Base-Base interactions energy: -405.179 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.003 local terms energy: -161.841787 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.941 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: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -579.650588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.650588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964045 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.005 local terms energy: -159.895741 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.796 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: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -559.320900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.320900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.703052 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.001 local terms energy: -151.668079 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.471 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: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -558.013226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.013226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.341370 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.002 local terms energy: -149.964694 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -539.892558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.892558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.133601 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.577 local terms energy: -144.853397 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.792 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: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -491.713959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.713959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.598118 (E_RNA) where: Base-Base interactions energy: -352.596 where: short stacking energy: -134.490 Base-Backbone interact. energy: 0.381 local terms energy: -146.387359 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -475.542303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.542303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.898960 (E_RNA) where: Base-Base interactions energy: -354.799 where: short stacking energy: -129.096 Base-Backbone interact. energy: -0.629 local terms energy: -124.471249 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -473.469819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.469819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.574735 (E_RNA) where: Base-Base interactions energy: -345.030 where: short stacking energy: -130.088 Base-Backbone interact. energy: 0.712 local terms energy: -131.256199 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -459.413494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.210248 (E_RNA) where: Base-Base interactions energy: -329.720 where: short stacking energy: -119.055 Base-Backbone interact. energy: -0.962 local terms energy: -130.528680 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -587.552562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.691212 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.002 local terms energy: -169.789406 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.839 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: 307 Temperature: 0.950000 Total energy: -578.318030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.318030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508920 (E_RNA) where: Base-Base interactions energy: -418.652 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.004 local terms energy: -159.852794 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -50.426 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -569.602146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.602146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862251 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.001 local terms energy: -161.103494 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -49.923 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -569.438126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.438126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749628 (E_RNA) where: Base-Base interactions energy: -417.417 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.003 local terms energy: -152.329181 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -51.358 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: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -554.258836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.258836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.432694 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.001 local terms energy: -145.809213 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -50.223 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: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -499.190090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.190090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.527462 (E_RNA) where: Base-Base interactions energy: -363.708 where: short stacking energy: -133.921 Base-Backbone interact. energy: -0.756 local terms energy: -139.355778 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -532.984622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.984622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.200812 (E_RNA) where: Base-Base interactions energy: -387.407 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.001 local terms energy: -145.792675 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -46.230 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: 307 Temperature: 1.250000 Total energy: -479.112916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.112916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.407068 (E_RNA) where: Base-Base interactions energy: -345.680 where: short stacking energy: -129.620 Base-Backbone interact. energy: -0.564 local terms energy: -138.162819 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -471.508047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.508047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.347104 (E_RNA) where: Base-Base interactions energy: -345.097 where: short stacking energy: -132.802 Base-Backbone interact. energy: 0.123 local terms energy: -128.373228 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -471.358295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.358295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.808673 (E_RNA) where: Base-Base interactions energy: -346.174 where: short stacking energy: -123.840 Base-Backbone interact. energy: 0.819 local terms energy: -128.453734 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -588.864658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.007620 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.043 local terms energy: -168.860588 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -51.281 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -580.096261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.096261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.200311 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.002 local terms energy: -167.690074 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -50.673 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -573.019978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.214652 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.442 local terms energy: -162.719127 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -49.692 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -563.122521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.122521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.750904 (E_RNA) where: Base-Base interactions energy: -401.856 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.001 local terms energy: -161.893123 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -50.105 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: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -552.476162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.476162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673634 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -148.709 Base-Backbone interact. energy: -0.000 local terms energy: -162.300208 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.152 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -513.119695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.119695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.063578 (E_RNA) where: Base-Base interactions energy: -384.154 where: short stacking energy: -144.054 Base-Backbone interact. energy: 3.319 local terms energy: -133.228192 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -538.536797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.536797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.015065 (E_RNA) where: Base-Base interactions energy: -383.737 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.001 local terms energy: -155.277178 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -45.542 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -466.495022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.495022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.643574 (E_RNA) where: Base-Base interactions energy: -342.327 where: short stacking energy: -134.565 Base-Backbone interact. energy: 0.201 local terms energy: -127.517255 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 3.149 (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: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -468.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.214589 (E_RNA) where: Base-Base interactions energy: -339.716 where: short stacking energy: -126.412 Base-Backbone interact. energy: -0.449 local terms energy: -131.049298 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -448.300158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.300158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.378170 (E_RNA) where: Base-Base interactions energy: -330.245 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.055 local terms energy: -121.078851 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 3.078 (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: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -577.455611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.455611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881792 (E_RNA) where: Base-Base interactions energy: -417.653 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.003 local terms energy: -160.225886 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.027 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: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -580.882722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.882722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169391 (E_RNA) where: Base-Base interactions energy: -423.427 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.001 local terms energy: -157.741802 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.739 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -576.573112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.573112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828911 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -158.930 Base-Backbone interact. energy: 0.996 local terms energy: -167.558775 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.932 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -565.719461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.054575 (E_RNA) where: Base-Base interactions energy: -406.296 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.002 local terms energy: -159.756006 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -48.982 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -550.819914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.819914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.423309 (E_RNA) where: Base-Base interactions energy: -398.246 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.002 local terms energy: -156.727393 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -537.973340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.973340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.457253 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.006 local terms energy: -135.547784 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -47.699 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -493.848992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.848992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.277732 (E_RNA) where: Base-Base interactions energy: -356.712 where: short stacking energy: -131.661 Base-Backbone interact. energy: 2.855 local terms energy: -140.458556 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -489.314353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.314353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.825555 (E_RNA) where: Base-Base interactions energy: -357.193 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.687 local terms energy: -132.945440 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -469.928658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.928658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.968162 (E_RNA) where: Base-Base interactions energy: -344.853 where: short stacking energy: -123.798 Base-Backbone interact. energy: 0.897 local terms energy: -127.012097 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 1.040 (S_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: 309 Temperature: 1.350000 Total energy: -445.145924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.145924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.930148 (E_RNA) where: Base-Base interactions energy: -339.859 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.233 local terms energy: -108.838451 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 3.784 (S_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: 310 Temperature: 0.900000 Total energy: -599.457423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.457423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.784896 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.046 local terms energy: -172.376701 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -50.836 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: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -586.270173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.270173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.331602 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.041 local terms energy: -172.026612 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.901 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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -569.194611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.194611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.404613 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.000 local terms energy: -160.540267 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -50.143 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: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -580.080434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.080434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.285531 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.001 local terms energy: -164.966060 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -50.104 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -567.611219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.944099 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.156 local terms energy: -156.189678 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -545.572122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.572122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125611 (E_RNA) where: Base-Base interactions energy: -397.268 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.003 local terms energy: -148.854840 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -46.462 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: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -486.087942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.087942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.897391 (E_RNA) where: Base-Base interactions energy: -355.489 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.000 local terms energy: -136.407872 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -474.428280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.428280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.842364 (E_RNA) where: Base-Base interactions energy: -346.457 where: short stacking energy: -132.947 Base-Backbone interact. energy: 0.639 local terms energy: -130.024561 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -459.987592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.987592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.020786 (E_RNA) where: Base-Base interactions energy: -325.858 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.067 local terms energy: -136.095695 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -460.670889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.670889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.659395 (E_RNA) where: Base-Base interactions energy: -333.072 where: short stacking energy: -115.684 Base-Backbone interact. energy: -0.339 local terms energy: -130.247675 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -588.217800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.721068 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.002 local terms energy: -167.742334 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -51.232 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: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -581.475194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.475194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541773 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.001 local terms energy: -161.853468 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -52.034 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: 311 Temperature: 1.000000 Total energy: -585.338784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.428296 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.000 local terms energy: -165.932601 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -52.183 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -559.075362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.075362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.444697 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.239 local terms energy: -149.147324 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -48.644 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: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -565.233705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422120 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.001 local terms energy: -150.397571 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -51.208 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -539.783414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.783414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.236492 (E_RNA) where: Base-Base interactions energy: -394.537 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.002 local terms energy: -145.697195 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -46.667 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: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -490.885269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.885269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.809694 (E_RNA) where: Base-Base interactions energy: -364.017 where: short stacking energy: -133.562 Base-Backbone interact. energy: 1.470 local terms energy: -130.262671 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -486.710989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.710989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.508404 (E_RNA) where: Base-Base interactions energy: -357.972 where: short stacking energy: -129.421 Base-Backbone interact. energy: -0.127 local terms energy: -132.410167 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -473.080951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.080951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.424585 (E_RNA) where: Base-Base interactions energy: -358.067 where: short stacking energy: -137.040 Base-Backbone interact. energy: 0.381 local terms energy: -117.738104 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -434.477767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.477767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.280919 (E_RNA) where: Base-Base interactions energy: -340.524 where: short stacking energy: -109.658 Base-Backbone interact. energy: 2.705 local terms energy: -99.053996 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -589.271719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.271719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.419844 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.001 local terms energy: -157.513440 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -48.620 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: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -575.335171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.335171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.473475 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.001 local terms energy: -154.469291 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -51.016 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: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -591.022966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.022966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.066776 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.123 local terms energy: -170.820875 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -566.247545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562927 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.011 local terms energy: -146.646425 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -47.708 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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -551.292334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.292334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.859971 (E_RNA) where: Base-Base interactions energy: -406.314 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.001 local terms energy: -146.527198 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -554.266249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.266249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457293 (E_RNA) where: Base-Base interactions energy: -408.706 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.013 local terms energy: -145.738608 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.530 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: 312 Temperature: 1.200000 Total energy: -481.982975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.982975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.639975 (E_RNA) where: Base-Base interactions energy: -354.815 where: short stacking energy: -132.044 Base-Backbone interact. energy: 0.955 local terms energy: -132.779790 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 4.657 (S_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: 312 Temperature: 1.250000 Total energy: -479.443496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.443496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.062932 (E_RNA) where: Base-Base interactions energy: -338.297 where: short stacking energy: -128.697 Base-Backbone interact. energy: -0.030 local terms energy: -143.736339 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -466.146387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.146387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.750791 (E_RNA) where: Base-Base interactions energy: -342.921 where: short stacking energy: -129.326 Base-Backbone interact. energy: -0.071 local terms energy: -126.758307 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 3.604 (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: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -462.766392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.766392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.669254 (E_RNA) where: Base-Base interactions energy: -341.054 where: short stacking energy: -131.535 Base-Backbone interact. energy: 1.360 local terms energy: -124.975323 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -583.260320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.260320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.530812 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.001 local terms energy: -170.665226 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -51.573 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -579.547525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.927568 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.001 local terms energy: -160.335121 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.454 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: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -563.926808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.926808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223466 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -151.692 Base-Backbone interact. energy: -0.001 local terms energy: -156.246132 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.824 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -558.034856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.034856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.294611 (E_RNA) where: Base-Base interactions energy: -406.805 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.003 local terms energy: -151.999707 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -564.282031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.282031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527516 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.001 local terms energy: -147.915226 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -49.542 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: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -541.405188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.405188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.656814 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.025 local terms energy: -146.901230 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -47.839 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: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -471.626182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.626182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.844650 (E_RNA) where: Base-Base interactions energy: -341.771 where: short stacking energy: -122.643 Base-Backbone interact. energy: 2.316 local terms energy: -133.389407 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -485.635958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.635958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.148875 (E_RNA) where: Base-Base interactions energy: -356.466 where: short stacking energy: -134.154 Base-Backbone interact. energy: -0.098 local terms energy: -131.585171 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -448.378020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.378020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.863218 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -123.062 Base-Backbone interact. energy: 0.933 local terms energy: -119.208258 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -453.634961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.634961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.210403 (E_RNA) where: Base-Base interactions energy: -330.550 where: short stacking energy: -124.293 Base-Backbone interact. energy: 2.013 local terms energy: -126.866624 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -580.117698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.117698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.302570 (E_RNA) where: Base-Base interactions energy: -423.111 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.000 local terms energy: -157.190725 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -50.882 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: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -577.379980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.379980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.585340 (E_RNA) where: Base-Base interactions energy: -414.720 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.002 local terms energy: -162.862858 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.864 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -566.356440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.356440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.688699 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.005 local terms energy: -152.049748 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -50.879 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -555.944830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.944830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057225 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.636 local terms energy: -145.125414 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -47.711 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: 314 Temperature: 1.100000 Total energy: -561.562349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.562349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.923791 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.001 local terms energy: -155.579533 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -549.881216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.881216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.439687 (E_RNA) where: Base-Base interactions energy: -401.796 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.007 local terms energy: -148.636219 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -484.321120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.321120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.271560 (E_RNA) where: Base-Base interactions energy: -363.845 where: short stacking energy: -133.439 Base-Backbone interact. energy: 0.077 local terms energy: -121.503965 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -469.400774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.400774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.441651 (E_RNA) where: Base-Base interactions energy: -349.569 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.336 local terms energy: -123.753934 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -467.937753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.937753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.382037 (E_RNA) where: Base-Base interactions energy: -345.726 where: short stacking energy: -126.418 Base-Backbone interact. energy: 2.399 local terms energy: -126.055397 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -453.461445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.461445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.409486 (E_RNA) where: Base-Base interactions energy: -333.872 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.019 local terms energy: -124.518028 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -584.407483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.579148 (E_RNA) where: Base-Base interactions energy: -424.915 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.000 local terms energy: -160.594654 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -582.968799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.968799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155179 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.503088 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -51.254 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: 315 Temperature: 1.000000 Total energy: -558.116312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.116312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419355 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.002 local terms energy: -158.691755 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -566.108996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.108996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.614293 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.240 local terms energy: -156.518249 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -50.624 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -548.406350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.406350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.583844 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.007 local terms energy: -153.755066 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.121 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: 315 Temperature: 1.150000 Total energy: -550.559073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.559073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.130178 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.012 local terms energy: -160.064104 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.678 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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -478.207473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.207473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.499080 (E_RNA) where: Base-Base interactions energy: -339.823 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.975 local terms energy: -140.700865 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -490.299938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.299938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.885576 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.312 local terms energy: -136.595157 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -478.049258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.049258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.197580 (E_RNA) where: Base-Base interactions energy: -354.187 where: short stacking energy: -130.993 Base-Backbone interact. energy: 0.605 local terms energy: -128.615225 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -464.038836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.038836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.267138 (E_RNA) where: Base-Base interactions energy: -336.955 where: short stacking energy: -120.298 Base-Backbone interact. energy: -0.464 local terms energy: -127.847909 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -583.941158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.941158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.212041 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.000 local terms energy: -167.915406 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -575.822490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.822490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.099210 (E_RNA) where: Base-Base interactions energy: -413.770 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.499 local terms energy: -161.830658 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -51.421 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: 316 Temperature: 1.000000 Total energy: -575.402705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.402705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.822289 (E_RNA) where: Base-Base interactions energy: -407.950 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.001 local terms energy: -168.013924 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -556.673504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.673504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.782848 (E_RNA) where: Base-Base interactions energy: -410.009 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.104 local terms energy: -146.670276 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -49.083 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -571.155071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.369058 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.321 local terms energy: -158.459264 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -51.389 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: 316 Temperature: 1.150000 Total energy: -545.623978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.623978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.893002 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.004 local terms energy: -148.372417 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -48.764 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -484.898580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.898580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.758191 (E_RNA) where: Base-Base interactions energy: -361.807 where: short stacking energy: -135.537 Base-Backbone interact. energy: 5.627 local terms energy: -130.578832 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -484.235187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.235187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.759042 (E_RNA) where: Base-Base interactions energy: -358.277 where: short stacking energy: -138.662 Base-Backbone interact. energy: -0.127 local terms energy: -126.389261 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -488.588827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.588827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.324296 (E_RNA) where: Base-Base interactions energy: -355.873 where: short stacking energy: -126.668 Base-Backbone interact. energy: -0.577 local terms energy: -133.874691 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -452.737473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.737473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.866303 (E_RNA) where: Base-Base interactions energy: -336.338 where: short stacking energy: -121.816 Base-Backbone interact. energy: 1.964 local terms energy: -121.492050 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -578.911016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.911016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115727 (E_RNA) where: Base-Base interactions energy: -420.131 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.001 local terms energy: -158.984470 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -47.031 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -582.501722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.501722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767162 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.000 local terms energy: -159.156605 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.544 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -568.987703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.987703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.203254 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.001 local terms energy: -150.924624 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.991 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: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -568.789058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.789058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.241309 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.009 local terms energy: -156.234730 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -47.446 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: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -546.045693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.045693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.189394 (E_RNA) where: Base-Base interactions energy: -405.558 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.003 local terms energy: -140.628096 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -43.995 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: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -555.907518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.907518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093795 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -153.040 Base-Backbone interact. energy: -0.003 local terms energy: -158.934001 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.345 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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -466.990749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.990749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.806171 (E_RNA) where: Base-Base interactions energy: -349.957 where: short stacking energy: -125.194 Base-Backbone interact. energy: 2.343 local terms energy: -121.192167 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -478.930282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.930282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.727049 (E_RNA) where: Base-Base interactions energy: -338.693 where: short stacking energy: -127.808 Base-Backbone interact. energy: 0.194 local terms energy: -141.227849 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -477.567871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.567871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.500740 (E_RNA) where: Base-Base interactions energy: -350.039 where: short stacking energy: -135.384 Base-Backbone interact. energy: 1.954 local terms energy: -131.415536 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -432.250060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.250060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.864367 (E_RNA) where: Base-Base interactions energy: -324.380 where: short stacking energy: -118.920 Base-Backbone interact. energy: 5.174 local terms energy: -115.658722 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 2.614 (S_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: 318 Temperature: 0.900000 Total energy: -587.472070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.472070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.674460 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.001 local terms energy: -167.860465 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -52.548 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: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -566.816659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.816659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907743 (E_RNA) where: Base-Base interactions energy: -406.699 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.001 local terms energy: -160.207415 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.668 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: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -567.796484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.796484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.978571 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.001 local terms energy: -152.352949 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -48.871 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: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -570.450889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.450889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.862277 (E_RNA) where: Base-Base interactions energy: -406.773 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.008 local terms energy: -164.081831 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -49.271 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: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -558.612790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.612790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861993 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.160 local terms energy: -147.606005 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -47.311 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: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -545.513165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.513165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.835700 (E_RNA) where: Base-Base interactions energy: -402.742 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.005 local terms energy: -143.089016 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -50.134 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -484.341635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.341635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.387803 (E_RNA) where: Base-Base interactions energy: -350.353 where: short stacking energy: -128.757 Base-Backbone interact. energy: 0.453 local terms energy: -135.487815 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -461.871381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.871381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.933132 (E_RNA) where: Base-Base interactions energy: -346.087 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.220 local terms energy: -117.625673 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 2.062 (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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -464.831317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.831317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.096658 (E_RNA) where: Base-Base interactions energy: -340.124 where: short stacking energy: -124.278 Base-Backbone interact. energy: -0.014 local terms energy: -127.851532 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -445.281470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.281470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.593438 (E_RNA) where: Base-Base interactions energy: -325.012 where: short stacking energy: -115.309 Base-Backbone interact. energy: -0.129 local terms energy: -121.452178 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -586.090527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270887 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -165.102 Base-Backbone interact. energy: 0.392 local terms energy: -163.690238 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -51.598 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: 319 Temperature: 0.950000 Total energy: -575.418005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.418005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.742111 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.000 local terms energy: -164.305675 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.294 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -567.138892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.138892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350547 (E_RNA) where: Base-Base interactions energy: -405.228 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.005 local terms energy: -162.117080 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.715 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: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -557.741213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.741213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.381764 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.002 local terms energy: -153.905921 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -46.838 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: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -544.010150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.010150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.319964 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -148.953 Base-Backbone interact. energy: -0.002 local terms energy: -147.414158 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.686 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -543.500877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.500877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.380053 (E_RNA) where: Base-Base interactions energy: -391.735 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.042 local terms energy: -152.602328 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -480.762626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.762626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.233322 (E_RNA) where: Base-Base interactions energy: -345.681 where: short stacking energy: -135.188 Base-Backbone interact. energy: 0.337 local terms energy: -142.177123 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -487.036418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.036418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.366782 (E_RNA) where: Base-Base interactions energy: -364.918 where: short stacking energy: -134.882 Base-Backbone interact. energy: -0.061 local terms energy: -123.387744 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -465.365669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.365669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.063723 (E_RNA) where: Base-Base interactions energy: -347.571 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.012 local terms energy: -120.480220 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -438.324635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.324635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.589800 (E_RNA) where: Base-Base interactions energy: -326.676 where: short stacking energy: -116.699 Base-Backbone interact. energy: -0.769 local terms energy: -112.145347 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -577.688355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.688355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.961884 (E_RNA) where: Base-Base interactions energy: -416.963 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.002 local terms energy: -160.996786 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -47.553 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: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -586.836032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.836032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.008390 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.000 local terms energy: -168.259958 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.792 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -569.247218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.247218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.410038 (E_RNA) where: Base-Base interactions energy: -405.973 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.002 local terms energy: -163.435934 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -48.872 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: 320 Temperature: 1.050000 Total energy: -566.154670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.154670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.846934 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.020 local terms energy: -171.875510 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -551.874948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.874948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188003 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.125 local terms energy: -140.863853 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -46.721 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -542.917846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.917846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.256761 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.002 local terms energy: -140.332707 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -47.955 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -511.136843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.136843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.357298 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -145.203 Base-Backbone interact. energy: 1.068 local terms energy: -137.181526 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 1.220 (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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -474.987227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.987227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.653573 (E_RNA) where: Base-Base interactions energy: -349.471 where: short stacking energy: -124.938 Base-Backbone interact. energy: 0.405 local terms energy: -127.701478 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -454.008443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.008443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.440221 (E_RNA) where: Base-Base interactions energy: -337.675 where: short stacking energy: -124.068 Base-Backbone interact. energy: 0.078 local terms energy: -121.843458 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -457.106415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.106415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.902137 (E_RNA) where: Base-Base interactions energy: -331.197 where: short stacking energy: -122.375 Base-Backbone interact. energy: -0.916 local terms energy: -127.789401 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -583.030901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.030901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.324696 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.000 local terms energy: -169.483521 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -52.593 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: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -581.915335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.915335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.219723 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.070 local terms energy: -159.986053 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -48.580 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -570.529798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.529798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.928549 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.001 local terms energy: -157.045709 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.378 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: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -562.630367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.630367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.759253 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.007 local terms energy: -156.301095 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -50.422 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: 321 Temperature: 1.100000 Total energy: -547.810358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.810358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.280289 (E_RNA) where: Base-Base interactions energy: -399.748 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.588 local terms energy: -148.859345 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -548.015693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.015693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.132890 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.168 local terms energy: -143.660344 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.910 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -514.201795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.201795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.688407 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -137.734 Base-Backbone interact. energy: -0.010 local terms energy: -135.559971 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -39.522 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: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -442.557825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.557825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.961071 (E_RNA) where: Base-Base interactions energy: -319.630 where: short stacking energy: -124.604 Base-Backbone interact. energy: 0.777 local terms energy: -127.107889 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -467.274910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.274910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.215815 (E_RNA) where: Base-Base interactions energy: -343.913 where: short stacking energy: -117.603 Base-Backbone interact. energy: -0.120 local terms energy: -124.182498 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -454.657613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.657613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.406368 (E_RNA) where: Base-Base interactions energy: -334.041 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.083 local terms energy: -121.282537 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -578.615815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.615815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.819094 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.002 local terms energy: -161.559325 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.331 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: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -574.843321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.843321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.177019 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.041 local terms energy: -157.860263 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.570 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -570.645468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892834 (E_RNA) where: Base-Base interactions energy: -415.316 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.001 local terms energy: -155.576512 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -47.853 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -562.668746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.668746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269740 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.001 local terms energy: -148.467264 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -50.011 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: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -552.917852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.917852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215739 (E_RNA) where: Base-Base interactions energy: -399.426 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.005 local terms energy: -153.784226 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -48.337 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -550.439884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.439884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.684992 (E_RNA) where: Base-Base interactions energy: -398.591 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.017 local terms energy: -152.076768 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -50.083 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: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -508.422752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.422752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.330589 (E_RNA) where: Base-Base interactions energy: -366.345 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.093 local terms energy: -142.892450 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -467.950989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.950989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.950071 (E_RNA) where: Base-Base interactions energy: -340.730 where: short stacking energy: -119.902 Base-Backbone interact. energy: -0.294 local terms energy: -127.925583 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -445.642734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.642734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.519110 (E_RNA) where: Base-Base interactions energy: -327.893 where: short stacking energy: -124.373 Base-Backbone interact. energy: 0.472 local terms energy: -121.097657 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -458.512388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.512388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.559987 (E_RNA) where: Base-Base interactions energy: -335.436 where: short stacking energy: -119.958 Base-Backbone interact. energy: 0.319 local terms energy: -126.227565 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -592.686971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.686971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833444 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.000 local terms energy: -162.036177 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -50.042 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -573.886591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.886591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.935209 (E_RNA) where: Base-Base interactions energy: -418.126 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.007 local terms energy: -155.802255 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -51.126 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -578.063051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.063051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664797 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.000 local terms energy: -157.458386 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.154 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -569.994386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.182657 (E_RNA) where: Base-Base interactions energy: -409.934 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.001 local terms energy: -161.428245 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -546.442483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.442483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.731179 (E_RNA) where: Base-Base interactions energy: -396.539 where: short stacking energy: -151.411 Base-Backbone interact. energy: -0.001 local terms energy: -151.849659 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -513.304864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.304864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.009973 (E_RNA) where: Base-Base interactions energy: -373.622 where: short stacking energy: -144.851 Base-Backbone interact. energy: 0.509 local terms energy: -140.897266 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -38.138 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: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -553.203453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.203453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.640635 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -150.069 Base-Backbone interact. energy: -0.014 local terms energy: -156.557263 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -50.394 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: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -464.786699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.786699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.356890 (E_RNA) where: Base-Base interactions energy: -345.835 where: short stacking energy: -117.794 Base-Backbone interact. energy: 1.165 local terms energy: -120.687342 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -36.764 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: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -444.370108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.370108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.524161 (E_RNA) where: Base-Base interactions energy: -335.863 where: short stacking energy: -123.129 Base-Backbone interact. energy: 2.329 local terms energy: -112.990407 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -447.204401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.204401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.844227 (E_RNA) where: Base-Base interactions energy: -332.654 where: short stacking energy: -116.878 Base-Backbone interact. energy: 1.153 local terms energy: -117.343188 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -578.320021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.320021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665167 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.000 local terms energy: -166.780105 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.840 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -576.828802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.828802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.330159 (E_RNA) where: Base-Base interactions energy: -418.067 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.003 local terms energy: -159.259499 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -48.718 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: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -570.037017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.037017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605335 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.041 local terms energy: -158.363324 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -577.150848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.150848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.218570 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.042 local terms energy: -157.316321 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.084 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -528.593438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.042250 (E_RNA) where: Base-Base interactions energy: -379.420 where: short stacking energy: -135.181 Base-Backbone interact. energy: -0.049 local terms energy: -149.573555 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -40.665 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: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -545.524495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.524495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024417 (E_RNA) where: Base-Base interactions energy: -397.834 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.002 local terms energy: -148.285747 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -476.385989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.385989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.726880 (E_RNA) where: Base-Base interactions energy: -351.653 where: short stacking energy: -122.651 Base-Backbone interact. energy: -0.154 local terms energy: -124.920137 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -37.000 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -537.363766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.363766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.876169 (E_RNA) where: Base-Base interactions energy: -397.155 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.002 local terms energy: -140.718727 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -48.668 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: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -472.005226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.005226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.688428 (E_RNA) where: Base-Base interactions energy: -339.138 where: short stacking energy: -125.545 Base-Backbone interact. energy: 0.751 local terms energy: -135.301157 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -419.836989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.836989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.115796 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -110.381 Base-Backbone interact. energy: 1.698 local terms energy: -115.368140 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -581.576785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.576785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.827737 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.167 local terms energy: -160.331176 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.740 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: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -573.010300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.368140 (E_RNA) where: Base-Base interactions energy: -419.284 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.002 local terms energy: -154.082689 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.413 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: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -564.903064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019614 (E_RNA) where: Base-Base interactions energy: -412.143 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.001 local terms energy: -152.875531 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.403 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: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -564.390802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.390802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.742886 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.000 local terms energy: -159.093940 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -49.899 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -507.523362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.523362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.277567 (E_RNA) where: Base-Base interactions energy: -363.469 where: short stacking energy: -136.235 Base-Backbone interact. energy: 0.464 local terms energy: -146.508935 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -542.779884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.779884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.887562 (E_RNA) where: Base-Base interactions energy: -390.922 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.012 local terms energy: -152.524974 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -473.207992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.207992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.009035 (E_RNA) where: Base-Base interactions energy: -334.504 where: short stacking energy: -120.582 Base-Backbone interact. energy: -0.905 local terms energy: -139.600518 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -533.608604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.608604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.657693 (E_RNA) where: Base-Base interactions energy: -397.588 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.000 local terms energy: -136.069181 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -47.995 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: 325 Temperature: 1.300000 Total energy: -452.962163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.962163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.354194 (E_RNA) where: Base-Base interactions energy: -328.003 where: short stacking energy: -117.249 Base-Backbone interact. energy: -0.392 local terms energy: -126.958531 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -433.522018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.522018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.656268 (E_RNA) where: Base-Base interactions energy: -303.896 where: short stacking energy: -106.276 Base-Backbone interact. energy: -0.203 local terms energy: -134.556978 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -589.890845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.890845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.029902 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.001 local terms energy: -164.856462 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -49.794 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: 326 Temperature: 0.950000 Total energy: -567.895185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.895185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.267935 (E_RNA) where: Base-Base interactions energy: -410.020 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.002 local terms energy: -158.484263 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -571.532094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.532094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.612228 (E_RNA) where: Base-Base interactions energy: -410.614 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.000 local terms energy: -160.997685 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.603 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: 326 Temperature: 1.050000 Total energy: -570.042115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.042115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.304300 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.280 local terms energy: -158.828651 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.551 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: 326 Temperature: 1.100000 Total energy: -550.237196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.237196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.836787 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.002 local terms energy: -152.000710 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -518.105982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.105982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.487894 (E_RNA) where: Base-Base interactions energy: -376.401 where: short stacking energy: -138.490 Base-Backbone interact. energy: 1.147 local terms energy: -143.234438 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -37.613 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: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -545.339915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.339915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.437361 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.000 local terms energy: -145.195908 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.906 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -475.263197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.263197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.933612 (E_RNA) where: Base-Base interactions energy: -344.421 where: short stacking energy: -127.153 Base-Backbone interact. energy: 5.786 local terms energy: -138.298222 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -453.613275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.613275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.105113 (E_RNA) where: Base-Base interactions energy: -343.647 where: short stacking energy: -126.846 Base-Backbone interact. energy: 1.326 local terms energy: -114.784405 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -426.234214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.234214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.824954 (E_RNA) where: Base-Base interactions energy: -310.133 where: short stacking energy: -121.479 Base-Backbone interact. energy: 2.173 local terms energy: -121.865107 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 3.591 (S_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: -580.725572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.725572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.830145 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.001 local terms energy: -162.975511 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.148 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -572.137231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.369758 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.001 local terms energy: -162.897741 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -569.666811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729930 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.000 local terms energy: -158.543658 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -561.642605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.642605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.870318 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.631 local terms energy: -151.961355 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.755 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: 327 Temperature: 1.100000 Total energy: -549.118806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.118806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698768 (E_RNA) where: Base-Base interactions energy: -403.206 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.006 local terms energy: -149.065242 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -555.493993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.493993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.634773 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.029 local terms energy: -154.674930 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -50.393 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: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -508.148718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.148718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.517636 (E_RNA) where: Base-Base interactions energy: -380.882 where: short stacking energy: -142.147 Base-Backbone interact. energy: 0.985 local terms energy: -128.620836 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -38.961 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -475.831112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.831112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.936840 (E_RNA) where: Base-Base interactions energy: -351.083 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.399 local terms energy: -130.455071 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -449.963022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.963022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.042046 (E_RNA) where: Base-Base interactions energy: -327.731 where: short stacking energy: -115.374 Base-Backbone interact. energy: 0.328 local terms energy: -127.639060 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -429.281991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.281991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.850418 (E_RNA) where: Base-Base interactions energy: -319.825 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.352 local terms energy: -111.673551 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 2.568 (S_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: 328 Temperature: 0.900000 Total energy: -573.566820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.566820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.851033 (E_RNA) where: Base-Base interactions energy: -410.954 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.001 local terms energy: -162.896154 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -48.056 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: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -580.876554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.876554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090475 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.000 local terms energy: -161.489682 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -51.573 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: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -569.924649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.924649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.387359 (E_RNA) where: Base-Base interactions energy: -407.709 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.292 local terms energy: -162.386304 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.671 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: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -557.324941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.324941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677091 (E_RNA) where: Base-Base interactions energy: -403.335 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.001 local terms energy: -154.341370 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -50.120 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -564.015611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.015611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.154632 (E_RNA) where: Base-Base interactions energy: -413.366 where: short stacking energy: -163.331 Base-Backbone interact. energy: 3.148 local terms energy: -155.245071 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -560.568385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.568385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.038058 (E_RNA) where: Base-Base interactions energy: -404.437 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.003 local terms energy: -156.598544 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.946 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -515.891215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.891215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.641715 (E_RNA) where: Base-Base interactions energy: -380.575 where: short stacking energy: -137.001 Base-Backbone interact. energy: 0.886 local terms energy: -136.953258 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -478.554508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.554508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.775112 (E_RNA) where: Base-Base interactions energy: -343.297 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.049 local terms energy: -136.429449 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -476.021478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.021478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.288978 (E_RNA) where: Base-Base interactions energy: -344.398 where: short stacking energy: -129.280 Base-Backbone interact. energy: -0.427 local terms energy: -132.463775 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -437.225535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.225535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.748092 (E_RNA) where: Base-Base interactions energy: -319.455 where: short stacking energy: -126.800 Base-Backbone interact. energy: 1.460 local terms energy: -122.753236 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -576.982647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.183548 (E_RNA) where: Base-Base interactions energy: -412.470 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.576 local terms energy: -164.137920 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -50.412 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: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -579.534474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041059 (E_RNA) where: Base-Base interactions energy: -421.431 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.002 local terms energy: -158.607936 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.320 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -573.680289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.989444 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.002 local terms energy: -160.322646 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.004 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: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -559.314709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.314709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.729598 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.003 local terms energy: -153.594785 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.923 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -553.871884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.871884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.613602 (E_RNA) where: Base-Base interactions energy: -402.866 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.003 local terms energy: -151.744805 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.330 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: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -555.452740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.452740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.876499 (E_RNA) where: Base-Base interactions energy: -406.042 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.004 local terms energy: -149.830586 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -50.696 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -498.098976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.098976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.888505 (E_RNA) where: Base-Base interactions energy: -362.115 where: short stacking energy: -135.564 Base-Backbone interact. energy: 2.468 local terms energy: -139.241728 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.790 (S_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: 329 Temperature: 1.250000 Total energy: -483.995486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.995486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.269945 (E_RNA) where: Base-Base interactions energy: -358.301 where: short stacking energy: -132.522 Base-Backbone interact. energy: 2.109 local terms energy: -130.077290 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -469.400545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.400545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.877576 (E_RNA) where: Base-Base interactions energy: -339.783 where: short stacking energy: -125.132 Base-Backbone interact. energy: 0.565 local terms energy: -136.659474 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -409.516779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.516779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.060090 (E_RNA) where: Base-Base interactions energy: -296.873 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.056 local terms energy: -122.131509 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -582.934303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.016304 (E_RNA) where: Base-Base interactions energy: -403.281 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.002 local terms energy: -179.732748 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -50.783 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -574.331866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.331866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.377895 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.001 local terms energy: -157.386607 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.018 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: 330 Temperature: 1.000000 Total energy: -580.559748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.559748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169115 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.001 local terms energy: -159.735644 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -565.837383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.341447 (E_RNA) where: Base-Base interactions energy: -399.732 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.001 local terms energy: -166.608941 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.105 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -555.690575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.690575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.769985 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.001 local terms energy: -149.000440 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -540.873770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.873770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.175416 (E_RNA) where: Base-Base interactions energy: -404.745 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.041 local terms energy: -136.388860 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.585 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -467.973993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.973993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.712886 (E_RNA) where: Base-Base interactions energy: -342.239 where: short stacking energy: -120.570 Base-Backbone interact. energy: -0.137 local terms energy: -127.336275 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -499.856828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.856828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.186578 (E_RNA) where: Base-Base interactions energy: -365.794 where: short stacking energy: -140.511 Base-Backbone interact. energy: 1.157 local terms energy: -135.549893 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -39.090 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: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -468.952013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.952013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.460811 (E_RNA) where: Base-Base interactions energy: -343.091 where: short stacking energy: -130.275 Base-Backbone interact. energy: -0.699 local terms energy: -130.671559 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 5.509 (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: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -481.484705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.484705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.268375 (E_RNA) where: Base-Base interactions energy: -356.907 where: short stacking energy: -130.510 Base-Backbone interact. energy: -0.038 local terms energy: -125.323438 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -585.304832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.394221 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.002 local terms energy: -160.553193 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.877 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -579.432450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712156 (E_RNA) where: Base-Base interactions energy: -414.413 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.001 local terms energy: -165.297761 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.845 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: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -572.822623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996209 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.014 local terms energy: -152.787035 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -49.464 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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -552.686586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.686586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.074966 (E_RNA) where: Base-Base interactions energy: -411.733 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.001 local terms energy: -141.340537 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -48.436 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: 331 Temperature: 1.100000 Total energy: -553.442314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.862709 (E_RNA) where: Base-Base interactions energy: -401.392 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.128 local terms energy: -152.342560 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -48.679 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: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -572.061106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.061106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.312251 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.004 local terms energy: -158.672695 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -51.269 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -482.228324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.228324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.972527 (E_RNA) where: Base-Base interactions energy: -346.291 where: short stacking energy: -121.749 Base-Backbone interact. energy: 0.720 local terms energy: -138.401627 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 1.744 (S_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: 331 Temperature: 1.250000 Total energy: -504.306183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.306183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.515206 (E_RNA) where: Base-Base interactions energy: -360.327 where: short stacking energy: -133.197 Base-Backbone interact. energy: 0.572 local terms energy: -144.760682 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -40.750 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -477.071739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.071739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.658737 (E_RNA) where: Base-Base interactions energy: -344.047 where: short stacking energy: -129.018 Base-Backbone interact. energy: -0.368 local terms energy: -134.243460 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -479.523891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.523891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.352017 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -133.939 Base-Backbone interact. energy: 2.568 local terms energy: -125.844498 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -579.193599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.193599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.460334 (E_RNA) where: Base-Base interactions energy: -418.732 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.002 local terms energy: -160.726220 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -48.481 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -573.234292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.234292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.892307 (E_RNA) where: Base-Base interactions energy: -413.223 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.003 local terms energy: -160.680075 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -565.381798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.381798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.932821 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -158.319 Base-Backbone interact. energy: 0.024 local terms energy: -153.600425 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -49.017 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: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -558.213799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.591673 (E_RNA) where: Base-Base interactions energy: -409.953 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.002 local terms energy: -148.636633 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.214 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -553.575641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.575641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.025418 (E_RNA) where: Base-Base interactions energy: -404.346 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.008 local terms energy: -149.671434 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -50.317 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: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -544.522003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.522003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.195548 (E_RNA) where: Base-Base interactions energy: -402.939 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.001 local terms energy: -142.255641 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.674 (S_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: 332 Temperature: 1.200000 Total energy: -508.384579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.384579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.427503 (E_RNA) where: Base-Base interactions energy: -361.358 where: short stacking energy: -136.435 Base-Backbone interact. energy: 1.094 local terms energy: -149.163188 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -39.017 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -475.358323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.358323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.934758 (E_RNA) where: Base-Base interactions energy: -354.029 where: short stacking energy: -127.537 Base-Backbone interact. energy: 0.504 local terms energy: -122.409499 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -36.165 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: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -470.421446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.421446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.861307 (E_RNA) where: Base-Base interactions energy: -344.857 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.271 local terms energy: -127.732780 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. 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: -462.080020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.080020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.893574 (E_RNA) where: Base-Base interactions energy: -346.274 where: short stacking energy: -126.436 Base-Backbone interact. energy: 0.074 local terms energy: -117.693122 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -591.586227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.586227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.662505 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.000 local terms energy: -161.752857 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -49.894 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: 333 Temperature: 0.950000 Total energy: -573.796995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.796995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204922 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -157.558 Base-Backbone interact. energy: 0.541 local terms energy: -165.518706 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -51.394 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: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -573.745738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.745738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.841995 (E_RNA) where: Base-Base interactions energy: -414.451 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.009 local terms energy: -159.381742 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.454 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -576.862032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.862032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094381 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.000 local terms energy: -163.410074 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.117 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -547.269755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.269755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697528 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.003 local terms energy: -139.911451 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.560 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: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -557.105853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.347697 (E_RNA) where: Base-Base interactions energy: -397.107 where: short stacking energy: -150.555 Base-Backbone interact. energy: -0.001 local terms energy: -160.240027 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -50.528 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: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -500.066082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.066082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.275991 (E_RNA) where: Base-Base interactions energy: -375.519 where: short stacking energy: -139.733 Base-Backbone interact. energy: 2.513 local terms energy: -128.270377 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 1.210 (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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -481.173323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.173323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.447165 (E_RNA) where: Base-Base interactions energy: -359.124 where: short stacking energy: -130.413 Base-Backbone interact. energy: 0.519 local terms energy: -124.841675 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -463.240404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.240404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.261714 (E_RNA) where: Base-Base interactions energy: -344.178 where: short stacking energy: -127.740 Base-Backbone interact. energy: 0.222 local terms energy: -123.306279 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 4.021 (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: 333 Temperature: 1.350000 Total energy: -462.341955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.341955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.515437 (E_RNA) where: Base-Base interactions energy: -326.009 where: short stacking energy: -118.941 Base-Backbone interact. energy: -0.015 local terms energy: -138.491526 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -582.545156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.545156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.638359 (E_RNA) where: Base-Base interactions energy: -424.445 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.002 local terms energy: -158.191331 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.528 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: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -575.456681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.456681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.958687 (E_RNA) where: Base-Base interactions energy: -416.696 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.001 local terms energy: -159.262185 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -52.089 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -572.805697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.161928 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.006 local terms energy: -155.689056 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.727 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -565.438020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.438020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.698718 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.002 local terms energy: -159.143215 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -558.104204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.104204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.301625 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.001 local terms energy: -145.135542 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.535 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -552.714758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.714758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.195606 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.211 local terms energy: -159.309857 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.932 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: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -507.451288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.451288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.148344 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -143.705 Base-Backbone interact. energy: 0.610 local terms energy: -125.638410 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -487.244498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.244498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.392564 (E_RNA) where: Base-Base interactions energy: -352.654 where: short stacking energy: -128.905 Base-Backbone interact. energy: 0.024 local terms energy: -136.762951 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 2.148 (S_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: -470.579049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.579049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.224311 (E_RNA) where: Base-Base interactions energy: -334.186 where: short stacking energy: -126.675 Base-Backbone interact. energy: -0.490 local terms energy: -137.548163 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -471.001625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.001625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.448961 (E_RNA) where: Base-Base interactions energy: -348.747 where: short stacking energy: -133.146 Base-Backbone interact. energy: 0.278 local terms energy: -123.979887 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -584.459530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.459530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875995 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.002 local terms energy: -173.450569 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -50.532 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: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -573.923622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.923622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.029162 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -147.041 Base-Backbone interact. energy: -0.000 local terms energy: -165.165713 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.335 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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -566.852776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.852776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.962357 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.002 local terms energy: -152.719969 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -48.947 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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -574.645020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.645020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.761390 (E_RNA) where: Base-Base interactions energy: -413.310 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.000 local terms energy: -161.451327 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -51.418 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -561.159366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311852 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.042 local terms energy: -151.180093 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -53.053 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: 335 Temperature: 1.150000 Total energy: -549.107690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.107690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.697249 (E_RNA) where: Base-Base interactions energy: -401.814 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.212 local terms energy: -147.671866 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.506 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -513.832805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.832805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.314883 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -145.780 Base-Backbone interact. energy: 5.676 local terms energy: -135.851009 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -476.213384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.213384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.638499 (E_RNA) where: Base-Base interactions energy: -342.969 where: short stacking energy: -130.131 Base-Backbone interact. energy: -1.113 local terms energy: -135.335205 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -458.157633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.157633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.176616 (E_RNA) where: Base-Base interactions energy: -339.473 where: short stacking energy: -125.242 Base-Backbone interact. energy: 1.513 local terms energy: -123.216355 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -482.958141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.958141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.843301 (E_RNA) where: Base-Base interactions energy: -352.809 where: short stacking energy: -127.606 Base-Backbone interact. energy: 0.031 local terms energy: -131.064708 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.885 (S_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: 336 Temperature: 0.900000 Total energy: -577.039652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.039652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.123138 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.001 local terms energy: -157.415028 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -51.096 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -580.446624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.446624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.802800 (E_RNA) where: Base-Base interactions energy: -417.078 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.001 local terms energy: -163.723816 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.137 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: 336 Temperature: 1.000000 Total energy: -574.823981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.823981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.322292 (E_RNA) where: Base-Base interactions energy: -405.972 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.001 local terms energy: -169.632325 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -564.894475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.894475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182701 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -156.493 Base-Backbone interact. energy: 1.608 local terms energy: -148.858545 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.284 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: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -564.811006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.811006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.050197 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.000 local terms energy: -162.576590 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.615 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: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -553.768163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.768163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.817725 (E_RNA) where: Base-Base interactions energy: -407.272 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.001 local terms energy: -146.544516 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -44.923 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: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -496.323740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.323740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.437699 (E_RNA) where: Base-Base interactions energy: -361.852 where: short stacking energy: -141.578 Base-Backbone interact. energy: 0.033 local terms energy: -135.735397 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -485.332462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.332462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.811191 (E_RNA) where: Base-Base interactions energy: -352.315 where: short stacking energy: -118.705 Base-Backbone interact. energy: 4.849 local terms energy: -141.815800 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -464.151186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.151186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.252635 (E_RNA) where: Base-Base interactions energy: -344.736 where: short stacking energy: -130.835 Base-Backbone interact. energy: 1.579 local terms energy: -123.095011 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 2.101 (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: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -457.918956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.918956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.211277 (E_RNA) where: Base-Base interactions energy: -340.187 where: short stacking energy: -127.286 Base-Backbone interact. energy: -0.081 local terms energy: -121.943376 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -580.887362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.887362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.063481 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.002 local terms energy: -162.786759 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -51.111 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: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -576.467379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.467379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.585908 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.156 local terms energy: -165.453941 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -51.016 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -572.586975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.586975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.907183 (E_RNA) where: Base-Base interactions energy: -405.847 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.576 local terms energy: -166.605527 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -555.703356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.703356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.909854 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.001 local terms energy: -150.460904 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -46.051 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: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -559.084010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.084010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.121737 (E_RNA) where: Base-Base interactions energy: -400.860 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.576 local terms energy: -157.685247 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -50.205 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: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -546.852122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.852122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.104006 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.001 local terms energy: -147.622671 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.872 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: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -498.104713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.104713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.626074 (E_RNA) where: Base-Base interactions energy: -372.202 where: short stacking energy: -138.858 Base-Backbone interact. energy: 0.196 local terms energy: -127.337983 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -476.093382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.093382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.706677 (E_RNA) where: Base-Base interactions energy: -362.079 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.362 local terms energy: -114.265508 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -468.401162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.401162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.041043 (E_RNA) where: Base-Base interactions energy: -337.182 where: short stacking energy: -125.404 Base-Backbone interact. energy: -0.320 local terms energy: -136.538467 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -437.789569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.789569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.902883 (E_RNA) where: Base-Base interactions energy: -315.565 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.430 local terms energy: -126.907458 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -580.791761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.791761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092247 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.043 local terms energy: -160.876870 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.499 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: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -580.214168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.214168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.437980 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.001 local terms energy: -163.003446 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.764 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -575.427952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.427952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.777242 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.002 local terms energy: -160.295903 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -49.401 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: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -566.216673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.216673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.732251 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.002 local terms energy: -153.913279 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -51.946 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -545.242954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.242954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.528413 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.001 local terms energy: -145.808381 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -47.912 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: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -555.262004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.262004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.452725 (E_RNA) where: Base-Base interactions energy: -403.261 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.289 local terms energy: -151.902742 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -50.930 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -500.198420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.198420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.813330 (E_RNA) where: Base-Base interactions energy: -369.239 where: short stacking energy: -134.467 Base-Backbone interact. energy: -0.097 local terms energy: -133.164894 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -483.053829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.053829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.776002 (E_RNA) where: Base-Base interactions energy: -347.322 where: short stacking energy: -129.730 Base-Backbone interact. energy: -0.128 local terms energy: -137.325512 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 1.722 (S_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: 338 Temperature: 1.300000 Total energy: -464.311786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.311786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.510872 (E_RNA) where: Base-Base interactions energy: -344.528 where: short stacking energy: -126.507 Base-Backbone interact. energy: -1.184 local terms energy: -123.798803 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -455.073048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.073048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.588615 (E_RNA) where: Base-Base interactions energy: -342.444 where: short stacking energy: -126.434 Base-Backbone interact. energy: 5.319 local terms energy: -120.463598 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -583.803017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.803017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.051023 (E_RNA) where: Base-Base interactions energy: -423.879 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.006 local terms energy: -160.165815 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.537 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: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -578.244854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.244854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.398547 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -157.836 Base-Backbone interact. energy: 2.355 local terms energy: -172.332546 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -51.458 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -564.703773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.703773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.204082 (E_RNA) where: Base-Base interactions energy: -409.795 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.004 local terms energy: -155.404790 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -51.330 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: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -565.930759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.930759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.321382 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.124 local terms energy: -155.212290 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -48.419 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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -549.682753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088215 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.166 local terms energy: -154.529104 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -48.532 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: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -515.753184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.753184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.095194 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.111 local terms energy: -136.877796 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -533.374527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.374527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.641298 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.005 local terms energy: -140.560261 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -44.501 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -480.491025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.491025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.237044 (E_RNA) where: Base-Base interactions energy: -353.494 where: short stacking energy: -128.031 Base-Backbone interact. energy: 0.151 local terms energy: -128.894186 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 1.746 (S_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: -467.057141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.057141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.059243 (E_RNA) where: Base-Base interactions energy: -344.045 where: short stacking energy: -125.654 Base-Backbone interact. energy: -0.118 local terms energy: -123.896212 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 1.002 (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: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -469.634920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.634920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.848440 (E_RNA) where: Base-Base interactions energy: -344.128 where: short stacking energy: -128.446 Base-Backbone interact. energy: -0.806 local terms energy: -125.915020 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -582.702910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.787359 (E_RNA) where: Base-Base interactions energy: -410.563 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.004 local terms energy: -172.220825 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -50.761 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: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -579.222191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.222191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.354113 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.000 local terms energy: -166.778564 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -46.799 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -571.421895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.421895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733815 (E_RNA) where: Base-Base interactions energy: -407.647 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.001 local terms energy: -164.085899 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -47.982 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -570.619996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.619996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150796 (E_RNA) where: Base-Base interactions energy: -411.879 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.028 local terms energy: -159.243511 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.004 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: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -559.344504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.344504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529209 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.002 local terms energy: -153.094878 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -46.312 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: 340 Temperature: 1.150000 Total energy: -529.271982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.271982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.454082 (E_RNA) where: Base-Base interactions energy: -387.523 where: short stacking energy: -144.924 Base-Backbone interact. energy: 3.062 local terms energy: -144.992330 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -41.947 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -533.316508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.316508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.096225 (E_RNA) where: Base-Base interactions energy: -392.963 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.006 local terms energy: -141.127146 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -47.100 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -486.694303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.694303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.674961 (E_RNA) where: Base-Base interactions energy: -363.056 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.721 local terms energy: -127.898505 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -468.936079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.936079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.743568 (E_RNA) where: Base-Base interactions energy: -335.827 where: short stacking energy: -135.290 Base-Backbone interact. energy: 1.122 local terms energy: -138.038524 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -468.974797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.974797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.456483 (E_RNA) where: Base-Base interactions energy: -347.775 where: short stacking energy: -118.321 Base-Backbone interact. energy: 0.505 local terms energy: -125.186405 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -584.932242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298233 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.044 local terms energy: -166.306849 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -52.078 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: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -579.167156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.344847 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.002 local terms energy: -162.615233 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.060 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -577.056610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.056610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295092 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.001 local terms energy: -159.846997 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.028 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: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -568.308284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.308284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.729503 (E_RNA) where: Base-Base interactions energy: -404.306 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.001 local terms energy: -164.423263 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -52.224 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: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -551.669068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.669068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.846919 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -147.320 Base-Backbone interact. energy: -0.001 local terms energy: -160.591324 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -549.471949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.850103 (E_RNA) where: Base-Base interactions energy: -396.355 where: short stacking energy: -148.987 Base-Backbone interact. energy: 0.129 local terms energy: -153.624260 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -47.996 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: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -496.882705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.882705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.355164 (E_RNA) where: Base-Base interactions energy: -362.452 where: short stacking energy: -137.228 Base-Backbone interact. energy: 1.830 local terms energy: -139.780848 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -457.012385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.012385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.947822 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -128.902 Base-Backbone interact. energy: 0.159 local terms energy: -128.568374 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -470.397783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.397783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.001851 (E_RNA) where: Base-Base interactions energy: -342.004 where: short stacking energy: -125.318 Base-Backbone interact. energy: 0.160 local terms energy: -136.157630 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 7.604 (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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -469.700219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.700219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.174773 (E_RNA) where: Base-Base interactions energy: -355.905 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.733 local terms energy: -113.535970 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -36.032 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: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -594.748026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.748026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.999424 (E_RNA) where: Base-Base interactions energy: -426.156 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.016 local terms energy: -168.827555 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -48.461 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: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -584.229938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363818 (E_RNA) where: Base-Base interactions energy: -419.116 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.041 local terms energy: -165.206106 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -51.177 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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -574.543342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.543342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929899 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.414 local terms energy: -149.154652 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.981 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: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -572.129049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309944 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.004 local terms energy: -168.692671 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -48.612 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -542.388631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.388631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.842082 (E_RNA) where: Base-Base interactions energy: -400.377 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.123 local terms energy: -142.341694 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -46.666 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: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -541.508125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.508125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579421 (E_RNA) where: Base-Base interactions energy: -381.399 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.001 local terms energy: -160.179305 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -47.474 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -517.638963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.638963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.362156 (E_RNA) where: Base-Base interactions energy: -372.076 where: short stacking energy: -139.055 Base-Backbone interact. energy: -0.054 local terms energy: -146.232563 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.723 (S_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: -465.625919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.625919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.673300 (E_RNA) where: Base-Base interactions energy: -325.683 where: short stacking energy: -120.420 Base-Backbone interact. energy: -0.459 local terms energy: -140.531171 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 1.047 (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: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -468.455511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.455511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.162504 (E_RNA) where: Base-Base interactions energy: -350.338 where: short stacking energy: -124.512 Base-Backbone interact. energy: 1.354 local terms energy: -120.178022 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -36.269 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: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -468.747073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.747073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341938 (E_RNA) where: Base-Base interactions energy: -339.464 where: short stacking energy: -120.228 Base-Backbone interact. energy: 1.003 local terms energy: -131.881208 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -590.574524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.574524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691235 (E_RNA) where: Base-Base interactions energy: -426.303 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.129 local terms energy: -164.259080 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -49.668 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -586.591426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.591426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.744491 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.004 local terms energy: -168.486286 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -576.376877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.376877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.500363 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.001 local terms energy: -154.126284 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.122 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: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -563.628721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.628721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.923579 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.005 local terms energy: -157.612563 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -51.762 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: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -555.554577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.115212 (E_RNA) where: Base-Base interactions energy: -404.587 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.001 local terms energy: -151.527215 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.561 (S_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: 343 Temperature: 1.150000 Total energy: -534.401937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.401937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.631932 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -147.558 Base-Backbone interact. energy: 1.833 local terms energy: -145.094020 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -523.631741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.631741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.545099 (E_RNA) where: Base-Base interactions energy: -392.549 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.006 local terms energy: -131.990656 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.913 (S_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: 343 Temperature: 1.250000 Total energy: -472.011454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.011454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.182057 (E_RNA) where: Base-Base interactions energy: -347.283 where: short stacking energy: -130.687 Base-Backbone interact. energy: 0.987 local terms energy: -131.885539 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 6.171 (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: 343 Temperature: 1.300000 Total energy: -469.243852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.243852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.862856 (E_RNA) where: Base-Base interactions energy: -360.987 where: short stacking energy: -130.856 Base-Backbone interact. energy: 5.746 local terms energy: -115.621290 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 1.619 (S_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: 343 Temperature: 1.350000 Total energy: -461.330339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.330339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.684694 (E_RNA) where: Base-Base interactions energy: -337.972 where: short stacking energy: -125.151 Base-Backbone interact. energy: -0.831 local terms energy: -127.881263 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -589.598344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.944350 (E_RNA) where: Base-Base interactions energy: -414.507 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.001 local terms energy: -175.436542 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -51.414 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: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -579.995818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.995818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074764 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -163.321 Base-Backbone interact. energy: 0.396 local terms energy: -161.927625 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.599 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -575.231130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.348210 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.003 local terms energy: -160.693385 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.500 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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -573.003016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.003016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.237226 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.006 local terms energy: -154.630566 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -50.566 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: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -553.659577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.659577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.012982 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.006 local terms energy: -150.769732 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -47.262 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: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -533.445927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.445927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.850467 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.001 local terms energy: -139.348961 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -46.112 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: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -522.344335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.344335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.502587 (E_RNA) where: Base-Base interactions energy: -396.983 where: short stacking energy: -147.514 Base-Backbone interact. energy: 0.037 local terms energy: -125.556642 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -40.818 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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -475.900070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.900070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.678731 (E_RNA) where: Base-Base interactions energy: -347.544 where: short stacking energy: -124.137 Base-Backbone interact. energy: -0.451 local terms energy: -128.683209 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -445.371163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.371163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.507740 (E_RNA) where: Base-Base interactions energy: -331.701 where: short stacking energy: -111.340 Base-Backbone interact. energy: 2.670 local terms energy: -117.476663 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -445.783457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.783457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.710524 (E_RNA) where: Base-Base interactions energy: -329.619 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.592 local terms energy: -118.498907 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -582.775610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.165254 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.000 local terms energy: -167.919304 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.180 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: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -584.690623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.830781 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.412 local terms energy: -168.419285 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -50.100 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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -572.228928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.336243 (E_RNA) where: Base-Base interactions energy: -415.367 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.595 local terms energy: -156.374650 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.185 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -577.946409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.946409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.093161 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.001 local terms energy: -153.526307 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -50.732 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: 345 Temperature: 1.100000 Total energy: -565.485102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.485102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624440 (E_RNA) where: Base-Base interactions energy: -410.338 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.003 local terms energy: -155.283723 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -51.633 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: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -533.757621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.757621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.090690 (E_RNA) where: Base-Base interactions energy: -394.308 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.002 local terms energy: -139.781149 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -49.525 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: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -533.720977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.720977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.826913 (E_RNA) where: Base-Base interactions energy: -388.491 where: short stacking energy: -145.292 Base-Backbone interact. energy: -0.220 local terms energy: -145.115752 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -45.165 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: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -456.805490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.805490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.523256 (E_RNA) where: Base-Base interactions energy: -335.270 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.169 local terms energy: -123.084056 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -475.783299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.783299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.449318 (E_RNA) where: Base-Base interactions energy: -346.406 where: short stacking energy: -124.654 Base-Backbone interact. energy: -1.840 local terms energy: -129.203328 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.666 (S_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: 345 Temperature: 1.350000 Total energy: -429.881522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.881522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.978137 (E_RNA) where: Base-Base interactions energy: -326.954 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.332 local terms energy: -104.691857 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -586.498362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.542162 (E_RNA) where: Base-Base interactions energy: -418.841 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.003 local terms energy: -167.697658 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.549 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -583.010095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.274760 (E_RNA) where: Base-Base interactions energy: -419.194 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.000 local terms energy: -164.080585 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -51.891 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: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -568.178763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.178763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.290622 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.001 local terms energy: -159.568917 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -51.194 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -563.793465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.453621 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.002 local terms energy: -158.511505 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.893 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: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -557.590490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.590490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.044331 (E_RNA) where: Base-Base interactions energy: -396.012 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.023 local terms energy: -162.009231 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -52.555 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: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -558.231716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.231716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.462673 (E_RNA) where: Base-Base interactions energy: -400.061 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.003 local terms energy: -158.398505 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -52.303 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: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -520.113146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.113146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.503470 (E_RNA) where: Base-Base interactions energy: -380.156 where: short stacking energy: -145.337 Base-Backbone interact. energy: 0.154 local terms energy: -140.501513 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -41.777 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: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -456.469763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.469763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.249890 (E_RNA) where: Base-Base interactions energy: -320.625 where: short stacking energy: -119.776 Base-Backbone interact. energy: -0.083 local terms energy: -137.542047 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -447.281681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.281681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.499158 (E_RNA) where: Base-Base interactions energy: -329.316 where: short stacking energy: -123.891 Base-Backbone interact. energy: 0.250 local terms energy: -122.432921 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 4.217 (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: 346 Temperature: 1.350000 Total energy: -439.197823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.197823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.454838 (E_RNA) where: Base-Base interactions energy: -319.280 where: short stacking energy: -118.119 Base-Backbone interact. energy: 0.819 local terms energy: -123.993334 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -584.404786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.404786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.775819 (E_RNA) where: Base-Base interactions energy: -420.719 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.009 local terms energy: -164.694076 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -576.941605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.941605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.304373 (E_RNA) where: Base-Base interactions energy: -414.496 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.044 local terms energy: -162.764766 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -48.542 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: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -560.443443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.443443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.796965 (E_RNA) where: Base-Base interactions energy: -407.583 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.002 local terms energy: -153.212015 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -47.958 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -563.511644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.511644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.815553 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.239 local terms energy: -155.772241 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.360 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: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -558.468008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.468008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900818 (E_RNA) where: Base-Base interactions energy: -405.575 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.003 local terms energy: -153.322357 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -51.551 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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -542.976127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.976127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.041729 (E_RNA) where: Base-Base interactions energy: -397.639 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.004 local terms energy: -145.398447 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -46.664 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: 347 Temperature: 1.200000 Total energy: -521.994657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.994657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.625007 (E_RNA) where: Base-Base interactions energy: -372.183 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.072 local terms energy: -150.369964 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -461.287283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.287283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.570786 (E_RNA) where: Base-Base interactions energy: -326.495 where: short stacking energy: -125.038 Base-Backbone interact. energy: 1.624 local terms energy: -140.699290 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 4.284 (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: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -452.151522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.151522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.625382 (E_RNA) where: Base-Base interactions energy: -328.237 where: short stacking energy: -117.806 Base-Backbone interact. energy: 0.363 local terms energy: -124.751514 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -32.872 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: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -472.348227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.348227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.435178 (E_RNA) where: Base-Base interactions energy: -349.889 where: short stacking energy: -124.344 Base-Backbone interact. energy: -0.187 local terms energy: -123.359801 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 1.087 (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: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -590.592756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.789592 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.004 local terms energy: -168.761820 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -577.381390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.381390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885222 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.280 local terms energy: -165.054272 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.645 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: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -576.182488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.387947 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.001 local terms energy: -159.363394 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.331 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: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -567.490862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737983 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.157 local terms energy: -148.937147 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.203 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: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -563.932858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.932858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.125822 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.003 local terms energy: -157.615152 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.902 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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -549.096776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.481262 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.003 local terms energy: -150.920421 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.184 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: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -511.820628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.820628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091450 (E_RNA) where: Base-Base interactions energy: -378.899 where: short stacking energy: -139.225 Base-Backbone interact. energy: 0.211 local terms energy: -133.403150 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -38.058 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -450.530446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.530446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.553708 (E_RNA) where: Base-Base interactions energy: -335.993 where: short stacking energy: -117.985 Base-Backbone interact. energy: -0.959 local terms energy: -115.601730 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -465.606446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.606446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.251939 (E_RNA) where: Base-Base interactions energy: -338.105 where: short stacking energy: -123.219 Base-Backbone interact. energy: 0.029 local terms energy: -129.175475 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -436.139274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.139274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.711729 (E_RNA) where: Base-Base interactions energy: -324.589 where: short stacking energy: -127.409 Base-Backbone interact. energy: 0.403 local terms energy: -119.766016 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -573.494785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.682227 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.009 local terms energy: -158.276034 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -575.921061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.921061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.110224 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.001 local terms energy: -162.651559 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -51.093 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -569.997466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.511579 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.003 local terms energy: -164.651124 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -48.983 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -564.648390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.648390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.027368 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.001 local terms energy: -163.296293 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -555.773313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.773313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.014913 (E_RNA) where: Base-Base interactions energy: -407.011 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.007 local terms energy: -148.997444 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -48.645 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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -552.415481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.415481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.629463 (E_RNA) where: Base-Base interactions energy: -398.985 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.186 local terms energy: -153.458676 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.994 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: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -516.313398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.313398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.551144 (E_RNA) where: Base-Base interactions energy: -380.553 where: short stacking energy: -140.117 Base-Backbone interact. energy: 1.447 local terms energy: -137.444499 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -40.829 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: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -473.513542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.513542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.787384 (E_RNA) where: Base-Base interactions energy: -345.938 where: short stacking energy: -129.713 Base-Backbone interact. energy: -0.347 local terms energy: -130.502323 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -464.152483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.152483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.621091 (E_RNA) where: Base-Base interactions energy: -336.240 where: short stacking energy: -122.352 Base-Backbone interact. energy: 1.788 local terms energy: -134.168752 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -453.623014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.623014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.799315 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -124.521 Base-Backbone interact. energy: 5.085 local terms energy: -123.668332 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -574.603654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.603654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.829537 (E_RNA) where: Base-Base interactions energy: -420.355 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.699 local terms energy: -157.287893 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.512 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -580.620298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.620298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.822666 (E_RNA) where: Base-Base interactions energy: -417.274 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.004 local terms energy: -163.544499 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.862 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: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -576.221352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.221352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.443692 (E_RNA) where: Base-Base interactions energy: -411.792 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.296 local terms energy: -164.407140 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -574.220691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361819 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.001 local terms energy: -150.078771 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.940 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -559.079865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.079865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.253897 (E_RNA) where: Base-Base interactions energy: -405.499 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.000 local terms energy: -153.753991 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -46.871 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -551.125055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.125055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.491550 (E_RNA) where: Base-Base interactions energy: -394.004 where: short stacking energy: -150.334 Base-Backbone interact. energy: -0.001 local terms energy: -158.140946 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -483.457772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.457772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.204779 (E_RNA) where: Base-Base interactions energy: -345.931 where: short stacking energy: -130.951 Base-Backbone interact. energy: 0.060 local terms energy: -139.333642 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -509.102604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.102604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.726072 (E_RNA) where: Base-Base interactions energy: -380.086 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.226 local terms energy: -129.413580 where: bonds (distance) C4'-P energy: -8.885 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -44.303 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -462.145668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.145668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.084195 (E_RNA) where: Base-Base interactions energy: -349.720 where: short stacking energy: -130.609 Base-Backbone interact. energy: 0.182 local terms energy: -120.546748 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -450.037761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.037761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.802844 (E_RNA) where: Base-Base interactions energy: -331.085 where: short stacking energy: -124.509 Base-Backbone interact. energy: 0.731 local terms energy: -124.449552 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -579.033905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.033905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.295436 (E_RNA) where: Base-Base interactions energy: -414.484 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.242 local terms energy: -165.372771 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -581.202829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.202829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.568998 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.015 local terms energy: -163.726146 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -566.866213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.975001 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.156 local terms energy: -152.765014 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.515 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -574.424732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.424732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813318 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.001 local terms energy: -157.376484 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -51.277 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: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -561.292763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.292763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.638400 (E_RNA) where: Base-Base interactions energy: -401.660 where: short stacking energy: -148.188 Base-Backbone interact. energy: -0.001 local terms energy: -159.977753 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.099 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -551.228508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.228508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.885734 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.577 local terms energy: -154.566462 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -48.423 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -486.398588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.398588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.041587 (E_RNA) where: Base-Base interactions energy: -357.830 where: short stacking energy: -138.248 Base-Backbone interact. energy: 1.003 local terms energy: -131.214554 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -509.217764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.217764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.679975 (E_RNA) where: Base-Base interactions energy: -374.033 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.087 local terms energy: -135.560232 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -40.041 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -460.379766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.379766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.530478 (E_RNA) where: Base-Base interactions energy: -334.903 where: short stacking energy: -120.565 Base-Backbone interact. energy: 0.646 local terms energy: -127.273678 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -440.432032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.432032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.941096 (E_RNA) where: Base-Base interactions energy: -336.511 where: short stacking energy: -122.839 Base-Backbone interact. energy: -0.318 local terms energy: -106.112192 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -589.665259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.921024 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.008 local terms energy: -173.582345 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -50.499 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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -573.752528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.752528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090553 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.256 local terms energy: -156.662631 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -48.890 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -574.847096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.847096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049939 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.002 local terms energy: -159.055630 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -53.866 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -567.104372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.104372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.310333 (E_RNA) where: Base-Base interactions energy: -405.994 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.007 local terms energy: -161.309206 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -51.069 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: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -560.500699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.500699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.774979 (E_RNA) where: Base-Base interactions energy: -409.345 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.002 local terms energy: -151.428544 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -50.585 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: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -555.884641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.884641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.197740 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.000 local terms energy: -152.564015 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -49.343 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: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -501.390857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.390857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.940121 (E_RNA) where: Base-Base interactions energy: -369.608 where: short stacking energy: -139.554 Base-Backbone interact. energy: 0.704 local terms energy: -133.036656 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -41.173 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -473.663420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.663420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.119116 (E_RNA) where: Base-Base interactions energy: -342.631 where: short stacking energy: -121.742 Base-Backbone interact. energy: -1.394 local terms energy: -131.094377 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -38.464 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: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -446.955134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.955134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.434140 (E_RNA) where: Base-Base interactions energy: -338.269 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.666 local terms energy: -112.499349 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -458.012696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.012696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.533883 (E_RNA) where: Base-Base interactions energy: -349.744 where: short stacking energy: -127.053 Base-Backbone interact. energy: -0.885 local terms energy: -108.904500 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -590.082033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159848 (E_RNA) where: Base-Base interactions energy: -421.568 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.002 local terms energy: -168.590520 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -50.865 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: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -576.847228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345264 (E_RNA) where: Base-Base interactions energy: -415.491 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.004 local terms energy: -161.850059 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -52.721 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -564.612391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.612391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.773164 (E_RNA) where: Base-Base interactions energy: -416.445 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.006 local terms energy: -148.715764 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -573.579151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.579151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.617628 (E_RNA) where: Base-Base interactions energy: -412.292 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.008 local terms energy: -161.318061 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.244 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -558.643379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.643379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777820 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.000 local terms energy: -153.886718 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.842 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: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -507.730499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.730499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.542776 (E_RNA) where: Base-Base interactions energy: -378.021 where: short stacking energy: -145.209 Base-Backbone interact. energy: -0.387 local terms energy: -130.134560 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -549.388788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.388788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.580067 (E_RNA) where: Base-Base interactions energy: -394.566 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.000 local terms energy: -155.013608 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.229 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: 353 Temperature: 1.250000 Total energy: -476.430753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.430753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.648099 (E_RNA) where: Base-Base interactions energy: -351.181 where: short stacking energy: -129.193 Base-Backbone interact. energy: 0.057 local terms energy: -127.523928 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -449.473744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.473744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.967282 (E_RNA) where: Base-Base interactions energy: -342.863 where: short stacking energy: -127.499 Base-Backbone interact. energy: 1.471 local terms energy: -109.574738 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -470.719680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.719680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.307583 (E_RNA) where: Base-Base interactions energy: -342.440 where: short stacking energy: -127.149 Base-Backbone interact. energy: 0.450 local terms energy: -134.317479 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -594.585189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.585189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.638366 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.122 local terms energy: -167.911743 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -51.730 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: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -588.621690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.621690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737917 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.000 local terms energy: -167.319726 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -49.369 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -556.999443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.999443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095128 (E_RNA) where: Base-Base interactions energy: -406.414 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.002 local terms energy: -151.223316 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -577.788342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.788342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.288952 (E_RNA) where: Base-Base interactions energy: -410.977 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.003 local terms energy: -167.308481 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.144 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -569.816520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.816520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152782 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.000 local terms energy: -161.538730 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -50.991 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: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -521.500148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.500148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.765941 (E_RNA) where: Base-Base interactions energy: -377.306 where: short stacking energy: -142.102 Base-Backbone interact. energy: 0.895 local terms energy: -145.354649 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -43.643 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: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -534.818271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.818271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.076612 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.000 local terms energy: -139.771059 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -47.505 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -472.189432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.189432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.816809 (E_RNA) where: Base-Base interactions energy: -344.059 where: short stacking energy: -122.460 Base-Backbone interact. energy: -0.473 local terms energy: -130.284416 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -414.496150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.496150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.980058 (E_RNA) where: Base-Base interactions energy: -304.796 where: short stacking energy: -117.158 Base-Backbone interact. energy: -2.229 local terms energy: -112.955717 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -34.102 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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -436.828813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.828813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.601456 (E_RNA) where: Base-Base interactions energy: -330.662 where: short stacking energy: -120.004 Base-Backbone interact. energy: 0.657 local terms energy: -109.596690 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -588.584656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.584656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945439 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.301 local terms energy: -166.821842 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -52.055 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: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -577.375761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.484054 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.001 local terms energy: -159.307290 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.796 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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -572.006525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.006525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.052456 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.246 local terms energy: -161.341336 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -561.143930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.143930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.605526 (E_RNA) where: Base-Base interactions energy: -398.771 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.000 local terms energy: -162.833692 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.116 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: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -564.049625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.049625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380428 (E_RNA) where: Base-Base interactions energy: -407.292 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.001 local terms energy: -157.086619 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.430 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: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -541.436003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.436003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835076 (E_RNA) where: Base-Base interactions energy: -396.099 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.014 local terms energy: -145.722431 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -47.131 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -502.892346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.892346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.102579 (E_RNA) where: Base-Base interactions energy: -370.996 where: short stacking energy: -138.328 Base-Backbone interact. energy: 0.108 local terms energy: -133.214196 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 1.210 (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: 355 Temperature: 1.250000 Total energy: -471.804814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.804814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.393897 (E_RNA) where: Base-Base interactions energy: -347.317 where: short stacking energy: -132.825 Base-Backbone interact. energy: -0.780 local terms energy: -127.297083 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -440.178257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.178257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.090896 (E_RNA) where: Base-Base interactions energy: -322.986 where: short stacking energy: -109.859 Base-Backbone interact. energy: 2.748 local terms energy: -130.853193 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 10.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -422.121498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.121498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.154785 (E_RNA) where: Base-Base interactions energy: -311.526 where: short stacking energy: -104.504 Base-Backbone interact. energy: -0.307 local terms energy: -117.322157 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -582.489005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.629232 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.007 local terms energy: -161.958356 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -48.960 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: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -582.512613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751105 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.001 local terms energy: -157.810997 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -571.772126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.772126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.504529 (E_RNA) where: Base-Base interactions energy: -407.101 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.041 local terms energy: -165.362402 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.732 (S_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: 356 Temperature: 1.050000 Total energy: -559.926036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.926036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.235674 (E_RNA) where: Base-Base interactions energy: -409.774 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.009 local terms energy: -151.343346 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -556.830839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.830839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.325219 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.001 local terms energy: -150.921635 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -550.652276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.652276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180029 (E_RNA) where: Base-Base interactions energy: -400.791 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.015 local terms energy: -150.373936 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.239 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: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -503.194130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.194130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.911356 (E_RNA) where: Base-Base interactions energy: -377.064 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.756 local terms energy: -126.091282 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -42.122 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -481.467340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.467340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.310145 (E_RNA) where: Base-Base interactions energy: -359.716 where: short stacking energy: -129.724 Base-Backbone interact. energy: 3.403 local terms energy: -125.997648 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -38.982 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -451.528296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.528296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.761223 (E_RNA) where: Base-Base interactions energy: -335.578 where: short stacking energy: -128.272 Base-Backbone interact. energy: 0.059 local terms energy: -119.241451 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -447.177665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.177665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.275769 (E_RNA) where: Base-Base interactions energy: -331.485 where: short stacking energy: -127.820 Base-Backbone interact. energy: 0.245 local terms energy: -117.035548 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 1.098 (S_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: 357 Temperature: 0.900000 Total energy: -580.790056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.790056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.149570 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.156 local terms energy: -170.644095 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.325 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: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -583.538369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.538369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.693102 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.004 local terms energy: -161.469305 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -48.014 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: 357 Temperature: 1.000000 Total energy: -569.458602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.458602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508739 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.000 local terms energy: -156.308308 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -566.021688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.021688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172921 (E_RNA) where: Base-Base interactions energy: -407.773 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.004 local terms energy: -158.396745 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.231 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: 357 Temperature: 1.100000 Total energy: -557.679404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.679404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.018539 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.000 local terms energy: -150.815623 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.531 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: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -550.178645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.178645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.056596 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.010 local terms energy: -149.291817 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.878 (S_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: 357 Temperature: 1.200000 Total energy: -514.790417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.790417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.355198 (E_RNA) where: Base-Base interactions energy: -386.556 where: short stacking energy: -145.182 Base-Backbone interact. energy: -0.049 local terms energy: -128.750260 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -41.990 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: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -456.040673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.040673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.896900 (E_RNA) where: Base-Base interactions energy: -322.377 where: short stacking energy: -122.981 Base-Backbone interact. energy: 1.515 local terms energy: -138.034902 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -453.718982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.718982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.509335 (E_RNA) where: Base-Base interactions energy: -333.025 where: short stacking energy: -116.905 Base-Backbone interact. energy: 1.581 local terms energy: -123.065476 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. 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: -462.710823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.710823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.366561 (E_RNA) where: Base-Base interactions energy: -341.182 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.977 local terms energy: -121.207957 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -38.787 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: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -579.006292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.006292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.087538 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.002 local terms energy: -158.529695 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.723 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -573.902934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105419 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.002 local terms energy: -158.299219 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.449 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -572.467340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.467340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709791 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.001 local terms energy: -169.596769 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -571.809041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.889025 (E_RNA) where: Base-Base interactions energy: -403.521 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.001 local terms energy: -168.366620 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -51.440 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: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -557.747989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.747989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.079832 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.002 local terms energy: -161.611005 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.916 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -550.392463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.392463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.575249 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -149.288 Base-Backbone interact. energy: -0.005 local terms energy: -148.843551 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -517.009651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.009651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.250318 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -132.182 Base-Backbone interact. energy: -0.077 local terms energy: -143.112513 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -42.554 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: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -455.865015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.865015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.759530 (E_RNA) where: Base-Base interactions energy: -333.673 where: short stacking energy: -125.331 Base-Backbone interact. energy: -0.397 local terms energy: -124.689428 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -473.185007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.185007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.214149 (E_RNA) where: Base-Base interactions energy: -344.546 where: short stacking energy: -124.697 Base-Backbone interact. energy: 0.470 local terms energy: -130.137775 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -450.036752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.036752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.847478 (E_RNA) where: Base-Base interactions energy: -336.353 where: short stacking energy: -125.801 Base-Backbone interact. energy: 3.328 local terms energy: -118.822709 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 1.811 (S_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: 359 Temperature: 0.900000 Total energy: -577.426546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.426546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.857262 (E_RNA) where: Base-Base interactions energy: -410.771 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.001 local terms energy: -167.085639 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -51.010 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: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -574.900150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.900150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165082 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.007 local terms energy: -162.290101 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -573.925960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.925960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130043 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.000 local terms energy: -163.898777 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.726 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -563.914678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.914678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.041753 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.000 local terms energy: -157.864690 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.635 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -558.628527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.628527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979883 (E_RNA) where: Base-Base interactions energy: -407.385 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.001 local terms energy: -151.594271 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -51.296 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -545.912198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.912198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.226786 (E_RNA) where: Base-Base interactions energy: -398.093 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.000 local terms energy: -148.133810 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.578 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: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -498.740600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.740600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.356518 (E_RNA) where: Base-Base interactions energy: -376.879 where: short stacking energy: -137.776 Base-Backbone interact. energy: 0.245 local terms energy: -122.722165 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -39.703 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: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -453.852388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.852388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.035119 (E_RNA) where: Base-Base interactions energy: -341.606 where: short stacking energy: -129.996 Base-Backbone interact. energy: -0.563 local terms energy: -114.866057 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -478.137328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.137328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.403025 (E_RNA) where: Base-Base interactions energy: -352.679 where: short stacking energy: -126.078 Base-Backbone interact. energy: -0.059 local terms energy: -126.665235 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -461.807345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.807345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.410038 (E_RNA) where: Base-Base interactions energy: -349.587 where: short stacking energy: -121.741 Base-Backbone interact. energy: -0.242 local terms energy: -116.581207 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -588.112831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.112831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298330 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.122 local terms energy: -161.165542 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -52.187 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: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -577.053977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.053977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441260 (E_RNA) where: Base-Base interactions energy: -414.496 where: short stacking energy: -160.445 Base-Backbone interact. energy: 0.411 local terms energy: -163.980667 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -578.666840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.666840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.815222 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.123 local terms energy: -155.667520 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -50.611 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -575.725293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.725293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872567 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.001 local terms energy: -157.875613 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.457 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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -560.937763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.937763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.247444 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.002 local terms energy: -148.149771 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -45.014 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -546.505139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.505139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.248554 (E_RNA) where: Base-Base interactions energy: -391.694 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.004 local terms energy: -155.550017 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.898 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: 360 Temperature: 1.200000 Total energy: -517.997903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.997903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.354243 (E_RNA) where: Base-Base interactions energy: -373.084 where: short stacking energy: -136.478 Base-Backbone interact. energy: -0.004 local terms energy: -145.266596 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -43.592 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -474.544387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.544387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.540643 (E_RNA) where: Base-Base interactions energy: -349.307 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.091 local terms energy: -126.143348 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -482.907283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.907283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.484298 (E_RNA) where: Base-Base interactions energy: -342.854 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.019 local terms energy: -144.611450 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 4.577 (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: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -461.448556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.448556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.798460 (E_RNA) where: Base-Base interactions energy: -332.291 where: short stacking energy: -119.943 Base-Backbone interact. energy: -0.012 local terms energy: -130.495447 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -39.285 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -590.926485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.133727 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.001 local terms energy: -170.627793 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -580.062189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.062189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370580 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.001 local terms energy: -160.939977 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.304 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -577.632586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.716225 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.001 local terms energy: -164.013146 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -568.468158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.468158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.621944 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.006 local terms energy: -163.575184 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.826 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: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -566.363652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.363652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591660 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.001 local terms energy: -158.458815 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.845 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: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -549.616978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.616978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.103317 (E_RNA) where: Base-Base interactions energy: -392.025 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.042 local terms energy: -158.036577 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.313 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: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -513.944749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.944749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.285085 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -137.642 Base-Backbone interact. energy: 1.558 local terms energy: -137.106692 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -40.946 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: 361 Temperature: 1.250000 Total energy: -481.033981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.033981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.733186 (E_RNA) where: Base-Base interactions energy: -350.469 where: short stacking energy: -124.327 Base-Backbone interact. energy: -0.447 local terms energy: -130.818070 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -38.451 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: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -462.260489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.260489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.493293 (E_RNA) where: Base-Base interactions energy: -335.330 where: short stacking energy: -123.207 Base-Backbone interact. energy: -0.013 local terms energy: -131.150389 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -461.067095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.067095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.477015 (E_RNA) where: Base-Base interactions energy: -340.307 where: short stacking energy: -124.931 Base-Backbone interact. energy: 1.341 local terms energy: -127.510802 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -594.368656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.368656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.468091 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.002 local terms energy: -174.112700 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -50.318 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: 362 Temperature: 0.950000 Total energy: -583.511659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.511659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.703272 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.001 local terms energy: -169.905107 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -564.397199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.397199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.595025 (E_RNA) where: Base-Base interactions energy: -409.963 where: short stacking energy: -158.104 Base-Backbone interact. energy: 0.591 local terms energy: -155.222330 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.709 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: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -561.278575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.278575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.648660 (E_RNA) where: Base-Base interactions energy: -406.751 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.008 local terms energy: -154.889544 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -44.287 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -566.855977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.855977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.983361 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.003 local terms energy: -150.511155 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.087 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -550.679359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.679359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.631588 (E_RNA) where: Base-Base interactions energy: -388.816 where: short stacking energy: -142.408 Base-Backbone interact. energy: -0.412 local terms energy: -162.403105 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -515.328422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.328422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.677753 (E_RNA) where: Base-Base interactions energy: -381.937 where: short stacking energy: -146.441 Base-Backbone interact. energy: 1.072 local terms energy: -134.812612 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -41.716 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: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -481.353015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.353015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.786012 (E_RNA) where: Base-Base interactions energy: -342.686 where: short stacking energy: -120.214 Base-Backbone interact. energy: 0.931 local terms energy: -144.030866 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 4.433 (S_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: 362 Temperature: 1.300000 Total energy: -467.241314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.241314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.317372 (E_RNA) where: Base-Base interactions energy: -345.403 where: short stacking energy: -121.193 Base-Backbone interact. energy: -0.845 local terms energy: -123.068796 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -442.037052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.037052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.356681 (E_RNA) where: Base-Base interactions energy: -348.052 where: short stacking energy: -125.914 Base-Backbone interact. energy: 1.771 local terms energy: -98.075039 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -587.497859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715781 (E_RNA) where: Base-Base interactions energy: -421.931 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.002 local terms energy: -165.782353 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -50.572 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -574.452444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.452444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636010 (E_RNA) where: Base-Base interactions energy: -419.669 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.003 local terms energy: -156.633805 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -579.384546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.384546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719983 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.001 local terms energy: -162.508398 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.225 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -566.597410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.597410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.224123 (E_RNA) where: Base-Base interactions energy: -402.100 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.126 local terms energy: -164.997718 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -51.002 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: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -560.940620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.940620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.195393 (E_RNA) where: Base-Base interactions energy: -400.278 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.002 local terms energy: -160.915695 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -46.918 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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -523.048272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.048272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.265874 (E_RNA) where: Base-Base interactions energy: -392.347 where: short stacking energy: -143.822 Base-Backbone interact. energy: 0.119 local terms energy: -131.038287 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -41.202 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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -551.452425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.452425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.785835 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.005 local terms energy: -152.567178 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.623 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: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -486.516297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.516297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.955154 (E_RNA) where: Base-Base interactions energy: -352.769 where: short stacking energy: -125.881 Base-Backbone interact. energy: 2.392 local terms energy: -136.578688 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -40.387 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -472.775999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.775999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.504635 (E_RNA) where: Base-Base interactions energy: -348.254 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.715 local terms energy: -124.535135 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -450.603679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.603679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.145962 (E_RNA) where: Base-Base interactions energy: -325.989 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.927 local terms energy: -128.230317 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -587.924265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009140 (E_RNA) where: Base-Base interactions energy: -428.697 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.018 local terms energy: -160.094628 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -588.973029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.973029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.359244 (E_RNA) where: Base-Base interactions energy: -426.100 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.005 local terms energy: -163.254825 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.591 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: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -566.759924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.759924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.007351 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.001 local terms energy: -159.444894 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.425 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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -564.427081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.122895 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.041 local terms energy: -159.063000 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -51.477 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: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -565.998330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.998330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.117538 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.004 local terms energy: -158.953647 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -51.150 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: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -532.904472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.904472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.229661 (E_RNA) where: Base-Base interactions energy: -387.185 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.015 local terms energy: -146.029902 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -43.860 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -486.955645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.955645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.001598 (E_RNA) where: Base-Base interactions energy: -353.072 where: short stacking energy: -130.952 Base-Backbone interact. energy: 4.772 local terms energy: -141.701750 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 3.046 (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: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -533.029060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.029060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.492952 (E_RNA) where: Base-Base interactions energy: -391.443 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.070 local terms energy: -141.979410 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -46.828 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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -478.143976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.143976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.211686 (E_RNA) where: Base-Base interactions energy: -342.348 where: short stacking energy: -130.481 Base-Backbone interact. energy: 2.412 local terms energy: -139.275467 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 1.068 (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: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -450.593864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.593864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.082097 (E_RNA) where: Base-Base interactions energy: -352.238 where: short stacking energy: -124.106 Base-Backbone interact. energy: -0.210 local terms energy: -99.634017 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -581.573414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206069 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.002 local terms energy: -175.630298 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -578.259910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.592219 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.001 local terms energy: -157.052656 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.028 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -568.717256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.717256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.254382 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.003 local terms energy: -158.082186 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -51.597 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: 365 Temperature: 1.050000 Total energy: -563.954910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.954910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.109579 (E_RNA) where: Base-Base interactions energy: -411.319 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.156 local terms energy: -153.084570 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -554.920956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.920956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.169530 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.042 local terms energy: -146.750170 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.320 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: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -531.511295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.511295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.962622 (E_RNA) where: Base-Base interactions energy: -393.213 where: short stacking energy: -149.525 Base-Backbone interact. energy: 1.093 local terms energy: -139.842987 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -42.020 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: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -494.219022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.219022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.916663 (E_RNA) where: Base-Base interactions energy: -363.651 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.171 local terms energy: -133.094599 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -535.070597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.070597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.409470 (E_RNA) where: Base-Base interactions energy: -388.381 where: short stacking energy: -145.178 Base-Backbone interact. energy: -0.128 local terms energy: -146.900310 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -47.264 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: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -473.632617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.632617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.645627 (E_RNA) where: Base-Base interactions energy: -341.367 where: short stacking energy: -129.999 Base-Backbone interact. energy: 0.253 local terms energy: -134.531328 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -454.667945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.667945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.484543 (E_RNA) where: Base-Base interactions energy: -329.296 where: short stacking energy: -119.445 Base-Backbone interact. energy: 0.965 local terms energy: -128.568621 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -577.509901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.509901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.750669 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.000 local terms energy: -156.118632 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -51.615 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: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -584.979954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.979954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373976 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.000 local terms energy: -169.090360 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -569.678993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.678993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518296 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.003 local terms energy: -164.189250 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -50.320 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -565.643019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.643019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.778712 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.005 local terms energy: -156.796182 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -565.045147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.045147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.354313 (E_RNA) where: Base-Base interactions energy: -404.931 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.588 local terms energy: -159.835241 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.799 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: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -524.931614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.931614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.436711 (E_RNA) where: Base-Base interactions energy: -378.807 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.033 local terms energy: -146.596780 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -42.659 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: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -541.512499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.512499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.786025 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -146.996 Base-Backbone interact. energy: 0.127 local terms energy: -147.760231 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -47.920 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: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -476.530715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.530715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.811259 (E_RNA) where: Base-Base interactions energy: -347.483 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.640 local terms energy: -129.688527 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 1.281 (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: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -493.539984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.539984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.560664 (E_RNA) where: Base-Base interactions energy: -358.333 where: short stacking energy: -132.331 Base-Backbone interact. energy: 0.731 local terms energy: -138.628887 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -442.470178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.470178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.736520 (E_RNA) where: Base-Base interactions energy: -313.470 where: short stacking energy: -116.198 Base-Backbone interact. energy: -0.273 local terms energy: -130.993129 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -579.466852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.466852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.663186 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.001 local terms energy: -162.035374 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -49.072 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -572.984698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.984698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561177 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.286 local terms energy: -164.941894 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -48.712 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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -579.808416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.808416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076509 (E_RNA) where: Base-Base interactions energy: -414.648 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.002 local terms energy: -165.426959 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -50.087 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: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -560.804783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.804783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057484 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.000 local terms energy: -163.291750 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -47.974 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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -557.106341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.106341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228884 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -148.319 Base-Backbone interact. energy: 1.463 local terms energy: -162.427423 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -552.347407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.347407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896307 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.318 local terms energy: -151.442364 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -50.262 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -509.917686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.917686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.230634 (E_RNA) where: Base-Base interactions energy: -364.884 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.085 local terms energy: -145.260865 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -44.702 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: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -484.207218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.207218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.328823 (E_RNA) where: Base-Base interactions energy: -343.512 where: short stacking energy: -124.508 Base-Backbone interact. energy: 0.384 local terms energy: -144.200556 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 3.122 (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: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -471.554136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.554136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.502492 (E_RNA) where: Base-Base interactions energy: -345.938 where: short stacking energy: -122.665 Base-Backbone interact. energy: -1.024 local terms energy: -125.540743 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -438.145277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.145277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.386038 (E_RNA) where: Base-Base interactions energy: -320.310 where: short stacking energy: -110.507 Base-Backbone interact. energy: 5.339 local terms energy: -127.414954 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -578.003120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.003120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.436778 (E_RNA) where: Base-Base interactions energy: -416.871 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.001 local terms energy: -161.564195 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.130 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -571.675324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.675324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765642 (E_RNA) where: Base-Base interactions energy: -409.248 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.001 local terms energy: -162.516888 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.987 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: 368 Temperature: 1.000000 Total energy: -576.282223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.282223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567488 (E_RNA) where: Base-Base interactions energy: -414.328 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.005 local terms energy: -162.234097 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -46.935 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: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -555.763846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.302538 (E_RNA) where: Base-Base interactions energy: -399.218 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.009 local terms energy: -157.074754 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -48.822 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: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -559.739422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.739422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.055369 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -148.871 Base-Backbone interact. energy: -0.001 local terms energy: -157.772963 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -46.789 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: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -548.276211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.276211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.876203 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.001 local terms energy: -153.033890 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -491.884563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.884563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.857280 (E_RNA) where: Base-Base interactions energy: -361.094 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.205 local terms energy: -133.558046 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -504.203181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.203181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.696218 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -131.929 Base-Backbone interact. energy: 0.377 local terms energy: -135.278533 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -39.780 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -479.187226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.187226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.756154 (E_RNA) where: Base-Base interactions energy: -352.204 where: short stacking energy: -135.291 Base-Backbone interact. energy: -0.557 local terms energy: -128.994922 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -458.525442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.525442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.429732 (E_RNA) where: Base-Base interactions energy: -325.677 where: short stacking energy: -124.219 Base-Backbone interact. energy: 1.346 local terms energy: -137.099173 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -585.045544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.310781 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.004 local terms energy: -166.041612 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -48.352 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -583.187267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.187267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.406113 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.281 local terms energy: -165.978549 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -50.750 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: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -565.934031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.934031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.319458 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.534 local terms energy: -156.859317 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.061 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -567.116905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.116905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.239942 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.058 local terms energy: -165.686271 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -52.793 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: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -548.041518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.041518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.574759 (E_RNA) where: Base-Base interactions energy: -399.249 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.003 local terms energy: -149.322683 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -50.279 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -554.722777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.722777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.277686 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.000 local terms energy: -156.609188 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -509.171337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.171337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.204145 (E_RNA) where: Base-Base interactions energy: -370.515 where: short stacking energy: -133.432 Base-Backbone interact. energy: -0.748 local terms energy: -138.941750 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -483.737693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.737693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.153161 (E_RNA) where: Base-Base interactions energy: -357.802 where: short stacking energy: -134.467 Base-Backbone interact. energy: 0.695 local terms energy: -132.046916 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -495.788741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.788741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.336957 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -139.527 Base-Backbone interact. energy: 0.331 local terms energy: -125.852057 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -42.027 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -438.506051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.506051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.060022 (E_RNA) where: Base-Base interactions energy: -318.972 where: short stacking energy: -117.895 Base-Backbone interact. energy: -0.279 local terms energy: -122.809362 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -583.429179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.429179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.744069 (E_RNA) where: Base-Base interactions energy: -417.451 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.000 local terms energy: -166.293004 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -51.485 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -579.032640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743326 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.000 local terms energy: -169.312505 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.950 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: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -576.167398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.167398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.404082 (E_RNA) where: Base-Base interactions energy: -417.971 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.000 local terms energy: -158.432795 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -51.516 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: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -565.099754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.099754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573011 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.003 local terms energy: -159.735890 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -48.919 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: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -551.585183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.585183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.968531 (E_RNA) where: Base-Base interactions energy: -405.643 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.004 local terms energy: -146.321769 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -49.216 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: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -536.337211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.337211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931199 (E_RNA) where: Base-Base interactions energy: -396.035 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.003 local terms energy: -140.893511 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.091 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: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -505.190159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.190159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.835108 (E_RNA) where: Base-Base interactions energy: -378.618 where: short stacking energy: -137.750 Base-Backbone interact. energy: -1.334 local terms energy: -125.882686 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.645 (S_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: 370 Temperature: 1.250000 Total energy: -480.182657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.182657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.728737 (E_RNA) where: Base-Base interactions energy: -346.366 where: short stacking energy: -129.373 Base-Backbone interact. energy: 1.414 local terms energy: -136.776336 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -492.083616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.083616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.676521 (E_RNA) where: Base-Base interactions energy: -364.368 where: short stacking energy: -132.505 Base-Backbone interact. energy: -0.036 local terms energy: -128.272591 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -39.487 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: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -397.696036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.696036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.260288 (E_RNA) where: Base-Base interactions energy: -289.869 where: short stacking energy: -111.702 Base-Backbone interact. energy: -0.997 local terms energy: -118.394599 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 11.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -578.214031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.214031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.703267 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.159 local terms energy: -165.732094 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -51.560 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: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -584.185263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.354318 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.001 local terms energy: -162.234475 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -582.166642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.166642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.835724 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.000 local terms energy: -166.407882 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.669 (S_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: 371 Temperature: 1.050000 Total energy: -554.730496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.730496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.991023 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.001 local terms energy: -155.206818 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -50.008 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: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -560.815318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.815318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.141921 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.239 local terms energy: -147.983518 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.975 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -513.404095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.404095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.041804 (E_RNA) where: Base-Base interactions energy: -381.077 where: short stacking energy: -140.159 Base-Backbone interact. energy: 1.317 local terms energy: -134.281214 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -543.563177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.563177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881048 (E_RNA) where: Base-Base interactions energy: -392.925 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.002 local terms energy: -150.954857 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.407 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: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -487.557787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.557787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.329029 (E_RNA) where: Base-Base interactions energy: -372.446 where: short stacking energy: -139.459 Base-Backbone interact. energy: 0.729 local terms energy: -116.612105 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -485.966336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.966336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.456515 (E_RNA) where: Base-Base interactions energy: -355.835 where: short stacking energy: -136.068 Base-Backbone interact. energy: 0.151 local terms energy: -132.771975 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -403.995043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.995043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.706602 (E_RNA) where: Base-Base interactions energy: -299.553 where: short stacking energy: -109.354 Base-Backbone interact. energy: -0.862 local terms energy: -107.704000 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -579.327985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.327985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.513459 (E_RNA) where: Base-Base interactions energy: -418.780 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.006 local terms energy: -160.727353 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.215 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: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -569.709285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.709285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.763506 (E_RNA) where: Base-Base interactions energy: -419.919 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.000 local terms energy: -149.844228 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -48.670 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: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -575.493288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.876014 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.000 local terms energy: -159.603352 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.531 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: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -560.989546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.989546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223026 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.402 local terms energy: -147.349621 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -50.451 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: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -554.278677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775444 (E_RNA) where: Base-Base interactions energy: -399.541 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.001 local terms energy: -155.232766 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.079 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -506.896815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.896815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.627342 (E_RNA) where: Base-Base interactions energy: -369.704 where: short stacking energy: -141.161 Base-Backbone interact. energy: -2.299 local terms energy: -135.624441 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -536.447789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.447789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.884839 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.073 local terms energy: -144.720140 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -48.933 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: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -504.516053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.516053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.912376 (E_RNA) where: Base-Base interactions energy: -378.802 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.189 local terms energy: -125.922056 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -42.672 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -467.266584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.266584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.750770 (E_RNA) where: Base-Base interactions energy: -341.454 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.252 local terms energy: -127.044450 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 1.484 (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: 372 Temperature: 1.350000 Total energy: -411.128386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.128386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.759601 (E_RNA) where: Base-Base interactions energy: -323.269 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.087 local terms energy: -91.404000 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -7.392 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -583.988901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.988901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.431323 (E_RNA) where: Base-Base interactions energy: -416.549 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.001 local terms energy: -167.881373 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -48.351 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: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -591.790779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.056181 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.000 local terms energy: -168.859937 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -50.765 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: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -560.467989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.467989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.744346 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.001 local terms energy: -147.069903 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -50.411 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: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -569.548551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688013 (E_RNA) where: Base-Base interactions energy: -410.862 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.001 local terms energy: -158.825610 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -51.564 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: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -537.962011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.962011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.752923 (E_RNA) where: Base-Base interactions energy: -389.584 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.034 local terms energy: -149.134155 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.791 (S_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: 373 Temperature: 1.150000 Total energy: -541.977177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.977177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.156480 (E_RNA) where: Base-Base interactions energy: -384.629 where: short stacking energy: -143.574 Base-Backbone interact. energy: -0.050 local terms energy: -157.476773 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.248 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -516.147337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.147337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.647227 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -138.927 Base-Backbone interact. energy: -1.849 local terms energy: -137.398434 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -42.313 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -509.423950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.423950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057321 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.048 local terms energy: -137.551434 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -40.043 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: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -488.560035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.560035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.970065 (E_RNA) where: Base-Base interactions energy: -363.888 where: short stacking energy: -130.289 Base-Backbone interact. energy: 0.960 local terms energy: -127.042315 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 1.410 (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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -407.975403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.975403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.266573 (E_RNA) where: Base-Base interactions energy: -311.976 where: short stacking energy: -108.622 Base-Backbone interact. energy: 0.058 local terms energy: -105.348039 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -583.111841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.111841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317445 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.004 local terms energy: -163.698962 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.740 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -575.742741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.118196 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.000 local terms energy: -160.200133 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -51.954 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: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -573.805062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002842 (E_RNA) where: Base-Base interactions energy: -405.334 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.005 local terms energy: -168.664137 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -52.417 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -550.033288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.033288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785884 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.002 local terms energy: -150.725089 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -46.098 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: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -547.725024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882820 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -154.080 Base-Backbone interact. energy: 0.043 local terms energy: -148.878332 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -47.279 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -547.642569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.642569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.998489 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.002 local terms energy: -148.555798 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -518.312523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.312523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.631165 (E_RNA) where: Base-Base interactions energy: -390.525 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.447 local terms energy: -129.230402 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -499.122487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.122487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.845361 (E_RNA) where: Base-Base interactions energy: -371.147 where: short stacking energy: -132.123 Base-Backbone interact. energy: 1.243 local terms energy: -129.941323 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.723 (S_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: 374 Temperature: 1.300000 Total energy: -447.465416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.465416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.535952 (E_RNA) where: Base-Base interactions energy: -314.016 where: short stacking energy: -119.267 Base-Backbone interact. energy: -0.109 local terms energy: -139.411522 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -451.104124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.104124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.790501 (E_RNA) where: Base-Base interactions energy: -332.615 where: short stacking energy: -120.187 Base-Backbone interact. energy: 5.843 local terms energy: -128.018671 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -589.539080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.539080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.821734 (E_RNA) where: Base-Base interactions energy: -415.484 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.001 local terms energy: -174.336734 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -52.099 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: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -587.510855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.563128 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.000 local terms energy: -160.741196 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -49.953 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: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -562.906815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.906815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278987 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.010 local terms energy: -148.039197 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -48.049 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: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -560.601054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.601054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865620 (E_RNA) where: Base-Base interactions energy: -405.940 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.413 local terms energy: -154.512210 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.200 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: 375 Temperature: 1.100000 Total energy: -540.014491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.014491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.416534 (E_RNA) where: Base-Base interactions energy: -391.809 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.005 local terms energy: -148.602909 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -48.693 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: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -526.679384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.679384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.274085 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.063 local terms energy: -142.690200 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -41.883 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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -538.147031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.147031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557204 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -151.059 Base-Backbone interact. energy: -0.003 local terms energy: -141.757523 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -48.422 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -490.674801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.674801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.849807 (E_RNA) where: Base-Base interactions energy: -358.974 where: short stacking energy: -136.324 Base-Backbone interact. energy: -0.027 local terms energy: -132.849051 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -483.103833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.103833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375951 (E_RNA) where: Base-Base interactions energy: -358.993 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.533 local terms energy: -126.850229 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -466.972470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.972470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.657303 (E_RNA) where: Base-Base interactions energy: -344.903 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.173 local terms energy: -128.582089 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -580.245266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.245266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415336 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.000 local terms energy: -171.365883 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -52.446 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: 376 Temperature: 0.950000 Total energy: -578.714713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.714713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.900547 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.045 local terms energy: -161.052422 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.867 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: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -570.204358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.204358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.453445 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -150.199 Base-Backbone interact. energy: -0.000 local terms energy: -171.628043 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -51.683 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: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -565.859610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.859610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.296249 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.069 local terms energy: -161.013151 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -51.193 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: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -537.607749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.607749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.818603 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -144.155 Base-Backbone interact. energy: 0.859 local terms energy: -149.661430 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -42.515 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: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -540.882823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.882823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.460290 (E_RNA) where: Base-Base interactions energy: -399.436 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.018 local terms energy: -142.006465 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -51.046 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -547.076299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.076299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.395795 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -150.161 Base-Backbone interact. energy: -0.001 local terms energy: -148.832148 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.046 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: 376 Temperature: 1.250000 Total energy: -488.080315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.080315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.767437 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -130.423 Base-Backbone interact. energy: -0.093 local terms energy: -129.874556 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -43.181 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: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -467.887989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.887989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.095774 (E_RNA) where: Base-Base interactions energy: -348.427 where: short stacking energy: -124.787 Base-Backbone interact. energy: 0.828 local terms energy: -123.496213 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 3.208 (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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -465.853292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.853292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.893867 (E_RNA) where: Base-Base interactions energy: -346.944 where: short stacking energy: -124.431 Base-Backbone interact. energy: -0.404 local terms energy: -119.545732 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -579.561796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.561796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.702659 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.293 local terms energy: -164.220966 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.867 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -576.878604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.878604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.209109 (E_RNA) where: Base-Base interactions energy: -419.264 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.005 local terms energy: -157.940874 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -51.030 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: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -573.103372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.260119 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.292 local terms energy: -154.463868 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -47.870 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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -572.480342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788682 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.002 local terms energy: -159.303816 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.522 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -536.018093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.018093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.532412 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -147.652 Base-Backbone interact. energy: 3.398 local terms energy: -146.911654 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -45.419 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: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -545.812067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.812067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322654 (E_RNA) where: Base-Base interactions energy: -386.261 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.001 local terms energy: -160.766911 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -541.636822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.636822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.832792 (E_RNA) where: Base-Base interactions energy: -404.542 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.055 local terms energy: -137.235351 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -48.498 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: 377 Temperature: 1.250000 Total energy: -494.416930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.416930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.483548 (E_RNA) where: Base-Base interactions energy: -364.480 where: short stacking energy: -131.661 Base-Backbone interact. energy: 0.523 local terms energy: -131.526971 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -472.173319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.173319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.715028 (E_RNA) where: Base-Base interactions energy: -352.157 where: short stacking energy: -126.807 Base-Backbone interact. energy: 0.153 local terms energy: -126.711102 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 6.542 (S_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: 377 Temperature: 1.350000 Total energy: -452.656993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.656993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.296988 (E_RNA) where: Base-Base interactions energy: -328.359 where: short stacking energy: -117.374 Base-Backbone interact. energy: -0.926 local terms energy: -128.012799 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 4.640 (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: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -584.333117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894974 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.000 local terms energy: -170.278743 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -48.936 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: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -580.420839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.420839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.498887 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.010 local terms energy: -162.675276 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.219 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: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -579.698060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.698060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.807908 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.125 local terms energy: -167.073150 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -52.019 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: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -564.054053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.054053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.509908 (E_RNA) where: Base-Base interactions energy: -403.098 where: short stacking energy: -154.566 Base-Backbone interact. energy: 0.884 local terms energy: -162.295939 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.935 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: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -560.951473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.951473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299543 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.122 local terms energy: -165.428097 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -51.901 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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -534.990584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.990584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424850 (E_RNA) where: Base-Base interactions energy: -392.982 where: short stacking energy: -145.354 Base-Backbone interact. energy: 1.866 local terms energy: -144.308754 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -44.147 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -502.508038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.508038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.905522 (E_RNA) where: Base-Base interactions energy: -357.312 where: short stacking energy: -135.848 Base-Backbone interact. energy: 0.964 local terms energy: -147.556738 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -520.524770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.524770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.002225 (E_RNA) where: Base-Base interactions energy: -386.150 where: short stacking energy: -141.046 Base-Backbone interact. energy: 2.696 local terms energy: -137.548194 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -44.222 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -462.692654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.692654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.099800 (E_RNA) where: Base-Base interactions energy: -342.872 where: short stacking energy: -121.964 Base-Backbone interact. energy: 0.466 local terms energy: -124.693883 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -454.059460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.059460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.677572 (E_RNA) where: Base-Base interactions energy: -325.551 where: short stacking energy: -116.611 Base-Backbone interact. energy: -0.752 local terms energy: -129.374609 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -576.785350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.785350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951142 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.017 local terms energy: -166.186244 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -51.517 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: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -581.375666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.375666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.502834 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.002 local terms energy: -164.668134 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -50.001 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: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -575.185491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.185491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.405225 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -162.011 Base-Backbone interact. energy: 2.920 local terms energy: -159.563045 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -50.257 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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -564.891326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110775 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.005 local terms energy: -144.911585 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -51.130 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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -557.374609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.374609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.063890 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.003 local terms energy: -162.123232 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -47.754 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: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -533.820703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.820703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.994906 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.043 local terms energy: -148.605838 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -42.700 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -511.632526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.632526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.229239 (E_RNA) where: Base-Base interactions energy: -364.752 where: short stacking energy: -138.640 Base-Backbone interact. energy: -0.253 local terms energy: -147.224000 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -523.787212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.787212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.070437 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -143.442 Base-Backbone interact. energy: -0.029 local terms energy: -141.196989 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -48.725 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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -458.631314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.631314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.589390 (E_RNA) where: Base-Base interactions energy: -332.707 where: short stacking energy: -121.349 Base-Backbone interact. energy: -0.054 local terms energy: -128.829022 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 2.958 (S_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: -454.374509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.374509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.924976 (E_RNA) where: Base-Base interactions energy: -334.251 where: short stacking energy: -117.085 Base-Backbone interact. energy: 5.414 local terms energy: -127.087570 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -36.001 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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -570.870888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.035859 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.002 local terms energy: -159.974853 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -48.327 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -574.059691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.059691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.343515 (E_RNA) where: Base-Base interactions energy: -413.480 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.001 local terms energy: -160.862877 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.302 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: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -576.010500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.010500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249269 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.004 local terms energy: -156.809514 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.580 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: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -565.908938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.908938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.117206 (E_RNA) where: Base-Base interactions energy: -408.933 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.181 local terms energy: -157.002822 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.863 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -567.799992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.131612 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.000 local terms energy: -160.100248 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -522.042228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.042228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.510241 (E_RNA) where: Base-Base interactions energy: -378.777 where: short stacking energy: -139.618 Base-Backbone interact. energy: -0.013 local terms energy: -143.720851 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -41.991 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: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -532.733966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.733966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.800990 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.005 local terms energy: -130.483220 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -45.686 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -509.582540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.582540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.980561 (E_RNA) where: Base-Base interactions energy: -381.756 where: short stacking energy: -143.931 Base-Backbone interact. energy: -0.092 local terms energy: -128.132936 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -40.130 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -471.980039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.980039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.989495 (E_RNA) where: Base-Base interactions energy: -348.320 where: short stacking energy: -122.131 Base-Backbone interact. energy: 3.888 local terms energy: -128.557087 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 1.009 (S_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: 380 Temperature: 1.350000 Total energy: -457.259871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.259871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.761343 (E_RNA) where: Base-Base interactions energy: -334.732 where: short stacking energy: -125.010 Base-Backbone interact. energy: 5.881 local terms energy: -131.910163 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -577.241758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.527422 (E_RNA) where: Base-Base interactions energy: -418.279 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.001 local terms energy: -159.247604 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.121 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: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -585.332134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.332134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.843485 (E_RNA) where: Base-Base interactions energy: -426.003 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.002 local terms energy: -159.838566 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -51.246 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: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -568.673023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.971926 (E_RNA) where: Base-Base interactions energy: -406.527 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.000 local terms energy: -162.444689 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.390 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: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -562.979765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.979765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294934 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.022 local terms energy: -151.638968 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -49.565 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -563.802909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.802909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.908586 (E_RNA) where: Base-Base interactions energy: -405.266 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.049 local terms energy: -158.593589 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.140 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: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -532.036351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.036351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.453211 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.339 local terms energy: -139.820480 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -40.977 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: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -551.668045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.668045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773259 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -149.194 Base-Backbone interact. energy: -0.341 local terms energy: -152.749574 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.788 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -504.210921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.210921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.067921 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -143.996 Base-Backbone interact. energy: 1.146 local terms energy: -122.832938 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.857 (S_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: 381 Temperature: 1.300000 Total energy: -472.708153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.708153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.733855 (E_RNA) where: Base-Base interactions energy: -351.918 where: short stacking energy: -125.581 Base-Backbone interact. energy: 0.225 local terms energy: -122.040869 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 1.026 (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: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -459.448921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.448921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.674726 (E_RNA) where: Base-Base interactions energy: -332.432 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.823 local terms energy: -128.419039 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -587.981163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.981163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.062015 (E_RNA) where: Base-Base interactions energy: -423.859 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.000 local terms energy: -164.202510 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -52.415 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -577.932734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.932734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.311268 (E_RNA) where: Base-Base interactions energy: -419.342 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.002 local terms energy: -158.967934 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.196 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: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -569.618571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.618571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.913120 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.000 local terms energy: -161.026303 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.645 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: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -566.777385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.777385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955709 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.001 local terms energy: -149.289430 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -48.790 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: 382 Temperature: 1.100000 Total energy: -558.922274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.922274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.190422 (E_RNA) where: Base-Base interactions energy: -404.855 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.000 local terms energy: -154.697380 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -531.665487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.665487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.162684 (E_RNA) where: Base-Base interactions energy: -388.716 where: short stacking energy: -150.813 Base-Backbone interact. energy: 0.648 local terms energy: -144.094757 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -43.012 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: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -544.328472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.328472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.925748 (E_RNA) where: Base-Base interactions energy: -396.475 where: short stacking energy: -154.373 Base-Backbone interact. energy: 0.195 local terms energy: -148.646195 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.597 (S_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: 382 Temperature: 1.250000 Total energy: -496.166477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.166477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.915775 (E_RNA) where: Base-Base interactions energy: -360.710 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.008 local terms energy: -137.198243 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -453.003646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.003646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.714939 (E_RNA) where: Base-Base interactions energy: -320.150 where: short stacking energy: -112.054 Base-Backbone interact. energy: 0.466 local terms energy: -136.030707 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -450.421934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.421934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.324846 (E_RNA) where: Base-Base interactions energy: -319.199 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.275 local terms energy: -135.850363 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -585.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749394 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.001 local terms energy: -166.800900 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -51.868 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: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -580.143943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.143943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413831 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.000 local terms energy: -157.754261 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.663 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: 383 Temperature: 1.000000 Total energy: -577.781710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.781710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214224 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.083 local terms energy: -161.599487 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -52.117 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: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -572.079059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.487473 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.004 local terms energy: -158.624334 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -52.645 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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -556.985062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.985062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077146 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.240 local terms energy: -146.532282 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -50.240 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: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -552.152190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.152190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.525920 (E_RNA) where: Base-Base interactions energy: -406.917 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.007 local terms energy: -145.651004 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -527.101993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.101993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.743407 (E_RNA) where: Base-Base interactions energy: -390.502 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.307 local terms energy: -136.933655 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -42.359 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: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -490.053299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.053299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.522906 (E_RNA) where: Base-Base interactions energy: -359.529 where: short stacking energy: -135.902 Base-Backbone interact. energy: 1.833 local terms energy: -134.827036 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -467.340861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.340861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.240539 (E_RNA) where: Base-Base interactions energy: -350.005 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.926 local terms energy: -119.308828 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -446.060894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.060894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.677064 (E_RNA) where: Base-Base interactions energy: -318.930 where: short stacking energy: -117.201 Base-Backbone interact. energy: -0.456 local terms energy: -129.291076 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -592.102846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.102846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439606 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.001 local terms energy: -169.801539 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -49.314 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -583.348346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919989 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.045 local terms energy: -167.487718 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -50.374 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: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -589.737563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.737563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.056374 (E_RNA) where: Base-Base interactions energy: -423.242 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.001 local terms energy: -167.871276 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -575.158728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.158728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373605 (E_RNA) where: Base-Base interactions energy: -408.326 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.002 local terms energy: -167.045375 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.454 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -552.989624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.989624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.133589 (E_RNA) where: Base-Base interactions energy: -407.742 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.010 local terms energy: -146.886590 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -553.187478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.187478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.465349 (E_RNA) where: Base-Base interactions energy: -394.187 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.003 local terms energy: -159.275522 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -49.602 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: 384 Temperature: 1.200000 Total energy: -509.800365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.800365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.230460 (E_RNA) where: Base-Base interactions energy: -381.763 where: short stacking energy: -141.813 Base-Backbone interact. energy: 2.165 local terms energy: -130.633189 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.430 (S_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: 384 Temperature: 1.250000 Total energy: -466.474390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.474390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.334708 (E_RNA) where: Base-Base interactions energy: -344.794 where: short stacking energy: -127.086 Base-Backbone interact. energy: 1.094 local terms energy: -123.634223 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -31.619 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: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -480.268284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.268284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.035696 (E_RNA) where: Base-Base interactions energy: -355.998 where: short stacking energy: -129.208 Base-Backbone interact. energy: 0.918 local terms energy: -125.955692 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -456.047491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.047491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.107737 (E_RNA) where: Base-Base interactions energy: -331.788 where: short stacking energy: -123.112 Base-Backbone interact. energy: 0.937 local terms energy: -127.256477 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -590.295332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.295332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.732201 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.002 local terms energy: -168.978413 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -52.090 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -574.393827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047172 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.000 local terms energy: -166.215176 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.155 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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -565.272027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544239 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.002 local terms energy: -153.630050 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.779 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: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -563.005490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.005490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.358134 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.039 local terms energy: -157.089078 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -49.056 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: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -560.124713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.124713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656022 (E_RNA) where: Base-Base interactions energy: -401.837 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.001 local terms energy: -158.817743 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.237 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -540.405525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.405525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.962169 (E_RNA) where: Base-Base interactions energy: -391.796 where: short stacking energy: -145.813 Base-Backbone interact. energy: -0.001 local terms energy: -149.164966 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -46.616 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -515.361626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.361626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.063668 (E_RNA) where: Base-Base interactions energy: -382.592 where: short stacking energy: -142.482 Base-Backbone interact. energy: -0.144 local terms energy: -133.328111 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -492.077021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.077021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.382197 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -132.760 Base-Backbone interact. energy: -0.043 local terms energy: -124.434961 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -39.640 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -452.121486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.121486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.448930 (E_RNA) where: Base-Base interactions energy: -351.507 where: short stacking energy: -131.280 Base-Backbone interact. energy: 2.786 local terms energy: -105.728215 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -445.561264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.561264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.451379 (E_RNA) where: Base-Base interactions energy: -330.663 where: short stacking energy: -117.305 Base-Backbone interact. energy: -0.088 local terms energy: -124.699870 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 9.890 (S_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: 386 Temperature: 0.900000 Total energy: -591.459516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699665 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.167 local terms energy: -168.798357 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -48.646 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -589.406107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.406107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.625942 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.008 local terms energy: -170.979698 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.273 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: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -567.711664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.711664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975831 (E_RNA) where: Base-Base interactions energy: -407.137 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.002 local terms energy: -160.836887 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -49.400 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -560.929672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.929672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.213759 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.045 local terms energy: -152.057939 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -47.521 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: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -546.439781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.439781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.868386 (E_RNA) where: Base-Base interactions energy: -393.816 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.002 local terms energy: -153.050244 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -49.336 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -560.120087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.120087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.674341 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.001 local terms energy: -151.502962 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -49.159 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: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -516.272297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.272297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.863236 (E_RNA) where: Base-Base interactions energy: -375.783 where: short stacking energy: -141.777 Base-Backbone interact. energy: 0.188 local terms energy: -141.267450 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.591 (S_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: 386 Temperature: 1.250000 Total energy: -479.031927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.031927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.935871 (E_RNA) where: Base-Base interactions energy: -350.551 where: short stacking energy: -136.171 Base-Backbone interact. energy: 0.026 local terms energy: -129.410789 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -446.030825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.030825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.877644 (E_RNA) where: Base-Base interactions energy: -313.502 where: short stacking energy: -114.340 Base-Backbone interact. energy: -0.001 local terms energy: -136.375348 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -464.126616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.126616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.642771 (E_RNA) where: Base-Base interactions energy: -340.886 where: short stacking energy: -130.892 Base-Backbone interact. energy: 1.705 local terms energy: -129.462176 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -580.658048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996214 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.027 local terms energy: -157.483771 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.439 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -580.871103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.871103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.098307 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.000 local terms energy: -161.025681 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -48.540 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: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -567.754072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.825882 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.001 local terms energy: -163.048314 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -50.465 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -564.746240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.746240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763982 (E_RNA) where: Base-Base interactions energy: -408.483 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.280762 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.317 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: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -555.341367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.341367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.533465 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.000 local terms energy: -154.559417 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -47.375 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: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -545.576170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.576170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.661981 (E_RNA) where: Base-Base interactions energy: -393.026 where: short stacking energy: -147.351 Base-Backbone interact. energy: -0.016 local terms energy: -152.620220 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -47.510 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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -516.279720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.279720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.719710 (E_RNA) where: Base-Base interactions energy: -390.084 where: short stacking energy: -149.625 Base-Backbone interact. energy: 0.890 local terms energy: -127.526018 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -42.118 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: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -476.651142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.651142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.685773 (E_RNA) where: Base-Base interactions energy: -348.760 where: short stacking energy: -136.762 Base-Backbone interact. energy: -0.004 local terms energy: -129.922228 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -463.472424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.472424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.197710 (E_RNA) where: Base-Base interactions energy: -352.066 where: short stacking energy: -127.875 Base-Backbone interact. energy: 0.045 local terms energy: -112.177047 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -466.328467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.328467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.018289 (E_RNA) where: Base-Base interactions energy: -340.220 where: short stacking energy: -125.776 Base-Backbone interact. energy: -0.153 local terms energy: -127.644472 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -589.725829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.909110 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.001 local terms energy: -160.448861 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -52.881 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: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -576.768249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.768249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.100598 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.001 local terms energy: -157.004536 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.060 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -574.596030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.596030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.771196 (E_RNA) where: Base-Base interactions energy: -406.651 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.156 local terms energy: -167.964449 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -50.939 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: 388 Temperature: 1.050000 Total energy: -559.594466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.594466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.106493 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.012 local terms energy: -155.535764 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.101 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: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -562.236780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.700174 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.001 local terms energy: -155.452107 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -47.733 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: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -550.538256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.538256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.710199 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.004 local terms energy: -143.832813 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -51.049 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -473.850102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.850102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.153738 (E_RNA) where: Base-Base interactions energy: -343.899 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.037 local terms energy: -132.217569 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -509.228152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.228152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.793216 (E_RNA) where: Base-Base interactions energy: -369.584 where: short stacking energy: -136.246 Base-Backbone interact. energy: -0.087 local terms energy: -140.121636 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -41.048 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: 388 Temperature: 1.300000 Total energy: -471.028289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.028289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.484673 (E_RNA) where: Base-Base interactions energy: -346.892 where: short stacking energy: -118.510 Base-Backbone interact. energy: -0.207 local terms energy: -129.386427 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -468.163123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.163123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.813276 (E_RNA) where: Base-Base interactions energy: -350.337 where: short stacking energy: -130.319 Base-Backbone interact. energy: 3.948 local terms energy: -124.424270 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -579.745760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.778008 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.001 local terms energy: -165.310400 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.742 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -592.362107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.362107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.800530 (E_RNA) where: Base-Base interactions energy: -418.885 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.002 local terms energy: -173.913512 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.265 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: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -576.042742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.042742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.344097 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.281 local terms energy: -157.421823 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -48.146 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: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -573.245041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.452934 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.289 local terms energy: -162.719429 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.038 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: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -565.326080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.326080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.102073 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.003 local terms energy: -152.720235 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -545.365289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.365289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.764004 (E_RNA) where: Base-Base interactions energy: -396.752 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.003 local terms energy: -149.009532 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -48.178 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -484.434782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.434782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.565527 (E_RNA) where: Base-Base interactions energy: -352.362 where: short stacking energy: -132.971 Base-Backbone interact. energy: -0.006 local terms energy: -133.197024 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 1.131 (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: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -483.292372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.292372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.658739 (E_RNA) where: Base-Base interactions energy: -362.321 where: short stacking energy: -124.907 Base-Backbone interact. energy: 2.726 local terms energy: -124.063568 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -40.155 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: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -502.115724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.115724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.205758 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -143.648 Base-Backbone interact. energy: -0.189 local terms energy: -124.666326 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -465.265681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.265681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.446109 (E_RNA) where: Base-Base interactions energy: -336.887 where: short stacking energy: -126.802 Base-Backbone interact. energy: 3.989 local terms energy: -134.547318 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -584.783244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.783244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.924540 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.003 local terms energy: -163.859696 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -575.173931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.173931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675004 (E_RNA) where: Base-Base interactions energy: -414.661 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.000 local terms energy: -161.176176 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -584.683929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.683929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770833 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.279 local terms energy: -164.245322 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -51.449 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -558.084052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.084052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.277026 (E_RNA) where: Base-Base interactions energy: -400.786 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.005 local terms energy: -157.485909 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.357 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: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -562.038799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359173 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.000 local terms energy: -161.229785 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -47.113 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: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -559.348334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.348334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.651921 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.003 local terms energy: -158.600794 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -498.601233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.601233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.101892 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -136.450 Base-Backbone interact. energy: 0.098 local terms energy: -131.783204 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -37.589 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -475.953647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.953647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.023760 (E_RNA) where: Base-Base interactions energy: -348.542 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.002 local terms energy: -131.480220 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -455.887812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.887812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.488668 (E_RNA) where: Base-Base interactions energy: -336.031 where: short stacking energy: -127.403 Base-Backbone interact. energy: -0.068 local terms energy: -123.390456 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -507.333991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.333991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.777448 (E_RNA) where: Base-Base interactions energy: -367.219 where: short stacking energy: -134.703 Base-Backbone interact. energy: 0.026 local terms energy: -140.585413 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -40.850 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: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -576.227794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.227794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.427268 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.007 local terms energy: -167.895252 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.408 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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -571.643254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.643254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802462 (E_RNA) where: Base-Base interactions energy: -414.972 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.000 local terms energy: -156.830251 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.483 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: 391 Temperature: 1.000000 Total energy: -581.337062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.337062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.403520 (E_RNA) where: Base-Base interactions energy: -423.016 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.002 local terms energy: -158.386018 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -52.089 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: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -572.204333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.204333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.550479 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.003 local terms energy: -167.564761 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.602 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: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -553.727179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.727179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.025090 (E_RNA) where: Base-Base interactions energy: -396.149 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.003 local terms energy: -157.873570 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.946 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: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -545.360630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.360630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.795561 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.003 local terms energy: -152.075115 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -48.410 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: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -507.615740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.615740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.730708 (E_RNA) where: Base-Base interactions energy: -374.824 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.168 local terms energy: -133.738622 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -479.187782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.187782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.325547 (E_RNA) where: Base-Base interactions energy: -352.359 where: short stacking energy: -128.587 Base-Backbone interact. energy: -0.422 local terms energy: -128.545465 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 2.138 (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: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -474.030547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.030547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.345627 (E_RNA) where: Base-Base interactions energy: -338.633 where: short stacking energy: -117.623 Base-Backbone interact. energy: -0.052 local terms energy: -136.660786 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -504.771887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.771887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.387365 (E_RNA) where: Base-Base interactions energy: -371.765 where: short stacking energy: -137.889 Base-Backbone interact. energy: 2.180 local terms energy: -135.802027 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -39.929 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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -588.137303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.137303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526072 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.034 local terms energy: -169.925910 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -48.370 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: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -575.420780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.420780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.648943 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.004 local terms energy: -162.969474 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -578.490314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.490314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.737186 (E_RNA) where: Base-Base interactions energy: -414.151 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.000 local terms energy: -164.586044 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -51.925 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: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -568.015809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.015809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.601529 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -158.376 Base-Backbone interact. energy: 0.170 local terms energy: -161.263313 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -561.238694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.238694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.433952 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.003 local terms energy: -155.954471 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -51.007 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -542.635235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.635235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.967498 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.002 local terms energy: -145.906141 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.547 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: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -484.569456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.569456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279166 (E_RNA) where: Base-Base interactions energy: -353.968 where: short stacking energy: -127.712 Base-Backbone interact. energy: 1.941 local terms energy: -134.252638 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -478.558041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.558041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.710354 (E_RNA) where: Base-Base interactions energy: -353.342 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.664 local terms energy: -125.704793 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -477.095548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.095548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.242314 (E_RNA) where: Base-Base interactions energy: -354.253 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.085 local terms energy: -123.904361 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -464.700889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.700889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.925719 (E_RNA) where: Base-Base interactions energy: -333.274 where: short stacking energy: -115.833 Base-Backbone interact. energy: -0.292 local terms energy: -134.359396 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -580.085847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.085847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328075 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.001 local terms energy: -163.077828 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -580.448926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.448926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702585 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.014 local terms energy: -171.103307 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -49.783 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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -572.502428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.502428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.782957 (E_RNA) where: Base-Base interactions energy: -407.251 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.001 local terms energy: -165.558048 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -561.805109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.014284 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.001 local terms energy: -155.954107 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.462 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -561.014499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.164719 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.001 local terms energy: -152.332278 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -51.416 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: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -543.072250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.828973 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.002 local terms energy: -149.480242 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.018 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: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -489.550976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.550976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.059703 (E_RNA) where: Base-Base interactions energy: -358.233 where: short stacking energy: -137.645 Base-Backbone interact. energy: -0.365 local terms energy: -132.461642 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -488.853291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.853291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.758351 (E_RNA) where: Base-Base interactions energy: -359.645 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.006 local terms energy: -130.106691 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -463.652328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.652328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.254541 (E_RNA) where: Base-Base interactions energy: -336.475 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.780 local terms energy: -127.999326 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -444.290992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.290992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.941290 (E_RNA) where: Base-Base interactions energy: -309.285 where: short stacking energy: -107.155 Base-Backbone interact. energy: -0.232 local terms energy: -137.424736 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -589.711474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.711474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.995912 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.003 local terms energy: -161.983521 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -52.069 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -571.456473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.456473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.536062 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.000 local terms energy: -149.756664 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -51.485 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -573.691732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.691732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.852609 (E_RNA) where: Base-Base interactions energy: -411.236 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.280 local terms energy: -162.337064 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -49.484 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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -560.390498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.390498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.796132 (E_RNA) where: Base-Base interactions energy: -409.016 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.041 local terms energy: -151.738809 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.379 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: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -557.227044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.723692 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.003 local terms energy: -149.566349 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -49.793 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -546.042438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.042438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.546368 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -146.693 Base-Backbone interact. energy: -0.041 local terms energy: -164.106783 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.392 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -510.634994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.634994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.098322 (E_RNA) where: Base-Base interactions energy: -372.457 where: short stacking energy: -137.282 Base-Backbone interact. energy: -0.040 local terms energy: -138.601704 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -41.968 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -475.762125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.762125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.238025 (E_RNA) where: Base-Base interactions energy: -356.733 where: short stacking energy: -131.014 Base-Backbone interact. energy: 0.487 local terms energy: -119.991306 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -466.118324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.118324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.684266 (E_RNA) where: Base-Base interactions energy: -341.663 where: short stacking energy: -118.959 Base-Backbone interact. energy: 0.289 local terms energy: -126.309612 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -448.838054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.838054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.079720 (E_RNA) where: Base-Base interactions energy: -321.289 where: short stacking energy: -123.811 Base-Backbone interact. energy: -0.014 local terms energy: -131.776733 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -582.387402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989065 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.001 local terms energy: -166.934877 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -51.442 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: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -580.697888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.037174 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.001 local terms energy: -168.058825 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -50.735 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: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -572.493613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.493613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032062 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.001 local terms energy: -164.239010 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -558.200018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.200018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.429924 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.001 local terms energy: -143.224294 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -50.006 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: 395 Temperature: 1.100000 Total energy: -554.736753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.736753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.807572 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.001 local terms energy: -154.103957 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -49.037 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: 395 Temperature: 1.150000 Total energy: -545.293104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.293104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.642722 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.001 local terms energy: -141.655818 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -48.675 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: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -510.170589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.170589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.412488 (E_RNA) where: Base-Base interactions energy: -382.454 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.103 local terms energy: -127.855953 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -40.778 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: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -465.043731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.043731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.168580 (E_RNA) where: Base-Base interactions energy: -334.247 where: short stacking energy: -120.360 Base-Backbone interact. energy: -0.825 local terms energy: -131.097255 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -451.937094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.937094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.655918 (E_RNA) where: Base-Base interactions energy: -330.724 where: short stacking energy: -124.730 Base-Backbone interact. energy: 0.705 local terms energy: -125.637223 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -450.269752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.269752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.153479 (E_RNA) where: Base-Base interactions energy: -323.064 where: short stacking energy: -118.817 Base-Backbone interact. energy: 0.007 local terms energy: -129.096265 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -575.625839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.828269 (E_RNA) where: Base-Base interactions energy: -416.293 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.000 local terms energy: -159.535336 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -48.052 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -581.905556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296189 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.006 local terms energy: -165.521798 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -51.012 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: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -574.793496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.793496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.034003 (E_RNA) where: Base-Base interactions energy: -414.938 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.002 local terms energy: -160.094093 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -51.218 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: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -568.038459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.038459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.372983 (E_RNA) where: Base-Base interactions energy: -414.665 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.000 local terms energy: -153.902807 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -562.200150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.200150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.398861 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.000 local terms energy: -158.027332 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -552.480725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.480725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227215 (E_RNA) where: Base-Base interactions energy: -399.705 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.241 local terms energy: -153.281552 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -489.820437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.820437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.977108 (E_RNA) where: Base-Base interactions energy: -359.152 where: short stacking energy: -133.544 Base-Backbone interact. energy: 0.767 local terms energy: -132.591884 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -506.911741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.911741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.809481 (E_RNA) where: Base-Base interactions energy: -369.458 where: short stacking energy: -131.433 Base-Backbone interact. energy: 0.646 local terms energy: -138.996914 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -468.900962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.900962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.267691 (E_RNA) where: Base-Base interactions energy: -343.379 where: short stacking energy: -125.470 Base-Backbone interact. energy: -0.190 local terms energy: -127.698728 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 2.367 (S_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: -447.665903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.665903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.327521 (E_RNA) where: Base-Base interactions energy: -331.713 where: short stacking energy: -118.871 Base-Backbone interact. energy: 5.487 local terms energy: -123.100972 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -567.874580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450600 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.002 local terms energy: -162.322669 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.291 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: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -574.711048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.711048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.774780 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -160.883 Base-Backbone interact. energy: 0.290 local terms energy: -156.949211 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.738 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -584.654949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.654949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.000658 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.001 local terms energy: -167.156989 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -50.621 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: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -561.424244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.424244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.818504 (E_RNA) where: Base-Base interactions energy: -404.012 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.003 local terms energy: -157.802806 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -50.360 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: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -556.674504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.674504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.102772 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.003 local terms energy: -164.352525 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -50.441 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: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -549.966880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.966880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.433705 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.030 local terms energy: -157.088356 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -47.212 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: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -485.521284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.521284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.407644 (E_RNA) where: Base-Base interactions energy: -353.912 where: short stacking energy: -130.613 Base-Backbone interact. energy: -0.395 local terms energy: -136.100253 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -497.022461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.022461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.382313 (E_RNA) where: Base-Base interactions energy: -375.906 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.637 local terms energy: -120.838953 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -43.305 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -460.223765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.223765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.178511 (E_RNA) where: Base-Base interactions energy: -344.305 where: short stacking energy: -121.928 Base-Backbone interact. energy: 1.346 local terms energy: -119.218943 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -467.222340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.222340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.594280 (E_RNA) where: Base-Base interactions energy: -353.669 where: short stacking energy: -130.353 Base-Backbone interact. energy: 4.117 local terms energy: -119.042601 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 1.372 (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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -580.828876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.828876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.920277 (E_RNA) where: Base-Base interactions energy: -417.568 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.002 local terms energy: -163.349436 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.144 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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -577.621099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930450 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.005 local terms energy: -157.983844 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.876 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: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -575.401888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.401888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.654716 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.018 local terms energy: -162.241568 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -51.827 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -562.008854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.008854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.386903 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.022 local terms energy: -159.426553 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -542.797528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.797528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.107269 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.003 local terms energy: -147.743743 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.285 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -550.910951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.910951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.140704 (E_RNA) where: Base-Base interactions energy: -401.236 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.792 local terms energy: -149.112008 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -47.587 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -515.120915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.120915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.253128 (E_RNA) where: Base-Base interactions energy: -386.959 where: short stacking energy: -141.562 Base-Backbone interact. energy: -0.064 local terms energy: -128.230447 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -41.051 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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -487.034861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.034861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.118984 (E_RNA) where: Base-Base interactions energy: -352.883 where: short stacking energy: -130.866 Base-Backbone interact. energy: -0.469 local terms energy: -136.767185 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -453.651116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.651116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.051852 (E_RNA) where: Base-Base interactions energy: -328.990 where: short stacking energy: -120.839 Base-Backbone interact. energy: 1.118 local terms energy: -129.180143 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -441.357808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.357808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.969040 (E_RNA) where: Base-Base interactions energy: -318.047 where: short stacking energy: -119.447 Base-Backbone interact. energy: -2.139 local terms energy: -125.782752 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -580.440329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.440329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.627616 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.281 local terms energy: -164.576231 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -51.724 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: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -583.511504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.511504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.881679 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.000 local terms energy: -164.165926 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -52.037 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: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -579.290046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.290046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.490310 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.000 local terms energy: -162.865713 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.406 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -555.737287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.737287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074580 (E_RNA) where: Base-Base interactions energy: -400.411 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.002 local terms energy: -157.236360 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -551.651373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.651373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.213465 (E_RNA) where: Base-Base interactions energy: -396.553 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.009 local terms energy: -156.073361 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -548.811011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.811011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.138753 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.002 local terms energy: -140.497067 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -45.435 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: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -509.310405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.310405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.509306 (E_RNA) where: Base-Base interactions energy: -383.620 where: short stacking energy: -147.482 Base-Backbone interact. energy: 1.035 local terms energy: -127.924557 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -480.241755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.241755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.652471 (E_RNA) where: Base-Base interactions energy: -357.287 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.628 local terms energy: -123.737183 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -457.378396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.378396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.992815 (E_RNA) where: Base-Base interactions energy: -335.956 where: short stacking energy: -127.441 Base-Backbone interact. energy: -0.042 local terms energy: -122.994221 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -455.639959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.639959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.140559 (E_RNA) where: Base-Base interactions energy: -337.066 where: short stacking energy: -134.996 Base-Backbone interact. energy: 6.759 local terms energy: -129.833614 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -585.918399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.918399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.083561 (E_RNA) where: Base-Base interactions energy: -420.648 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.000 local terms energy: -165.435174 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -51.447 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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -576.587990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.954586 (E_RNA) where: Base-Base interactions energy: -417.458 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.002 local terms energy: -159.494507 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -51.452 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -574.270892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.270892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694170 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.043 local terms energy: -156.894656 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.738 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: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -558.291416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.291416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.623519 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.002 local terms energy: -146.607172 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -550.082294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.082294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.243922 (E_RNA) where: Base-Base interactions energy: -403.908 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.001 local terms energy: -146.334733 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -51.811 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: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -539.123213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.123213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.237047 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.001 local terms energy: -137.569441 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -48.030 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: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -518.198485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.198485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.591966 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.011 local terms energy: -133.050442 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -36.571 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: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -494.995312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.995312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.938780 (E_RNA) where: Base-Base interactions energy: -364.916 where: short stacking energy: -137.528 Base-Backbone interact. energy: 4.625 local terms energy: -135.647087 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -462.161414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.161414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.064378 (E_RNA) where: Base-Base interactions energy: -351.971 where: short stacking energy: -128.348 Base-Backbone interact. energy: 7.517 local terms energy: -118.610440 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.903 (S_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: 400 Temperature: 1.350000 Total energy: -443.689767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.689767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.341848 (E_RNA) where: Base-Base interactions energy: -329.142 where: short stacking energy: -126.729 Base-Backbone interact. energy: 0.950 local terms energy: -117.149395 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. 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: -583.735265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.735265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925273 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.122 local terms energy: -163.889843 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -51.063 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: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -592.478012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.652131 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.001 local terms energy: -166.713326 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.515 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -567.400967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.400967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576906 (E_RNA) where: Base-Base interactions energy: -403.605 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.000 local terms energy: -163.971284 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -51.107 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: 401 Temperature: 1.050000 Total energy: -564.014520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.014520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337989 (E_RNA) where: Base-Base interactions energy: -402.454 where: short stacking energy: -150.027 Base-Backbone interact. energy: -0.360 local terms energy: -161.524300 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -48.534 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -559.903879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.903879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094551 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.593 local terms energy: -147.786815 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -47.266 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: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -540.374749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.374749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.504580 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.001 local terms energy: -135.092316 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -46.950 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -507.628083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.628083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.017069 (E_RNA) where: Base-Base interactions energy: -379.091 where: short stacking energy: -139.871 Base-Backbone interact. energy: 2.064 local terms energy: -130.990170 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -40.044 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -487.119774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.119774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.634249 (E_RNA) where: Base-Base interactions energy: -359.303 where: short stacking energy: -127.405 Base-Backbone interact. energy: 1.084 local terms energy: -129.414536 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -36.117 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: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -456.695589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.695589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.601738 (E_RNA) where: Base-Base interactions energy: -324.239 where: short stacking energy: -127.630 Base-Backbone interact. energy: -1.446 local terms energy: -134.917120 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -456.107058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.107058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.885225 (E_RNA) where: Base-Base interactions energy: -335.943 where: short stacking energy: -123.389 Base-Backbone interact. energy: -0.945 local terms energy: -123.996927 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -583.217670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462119 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.000 local terms energy: -164.163427 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -49.552 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -589.446919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.575068 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.001 local terms energy: -167.675674 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.812 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: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -562.978967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.978967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.173386 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.001 local terms energy: -162.324804 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.237 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -564.860737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.860737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.236029 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -156.055 Base-Backbone interact. energy: 0.589 local terms energy: -159.098634 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.042 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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -560.929798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.929798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.347450 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.001 local terms energy: -146.353605 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -48.274 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: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -556.928997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.928997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.232214 (E_RNA) where: Base-Base interactions energy: -402.933 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.036 local terms energy: -154.262887 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.693 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -505.849224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.849224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.756024 (E_RNA) where: Base-Base interactions energy: -365.986 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.020 local terms energy: -140.750546 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -496.755681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.755681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.879671 (E_RNA) where: Base-Base interactions energy: -364.176 where: short stacking energy: -125.418 Base-Backbone interact. energy: 0.030 local terms energy: -133.733443 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 1.124 (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: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -446.966927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.966927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.651946 (E_RNA) where: Base-Base interactions energy: -335.963 where: short stacking energy: -122.526 Base-Backbone interact. energy: 0.727 local terms energy: -116.415967 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -464.355491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.355491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.372241 (E_RNA) where: Base-Base interactions energy: -340.935 where: short stacking energy: -123.976 Base-Backbone interact. energy: -0.839 local terms energy: -125.598996 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -599.905334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.905334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.175686 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.001 local terms energy: -174.859535 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -50.707 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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -579.481118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.481118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729542 (E_RNA) where: Base-Base interactions energy: -418.377 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.004 local terms energy: -161.348774 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.155 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -575.165224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.165224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239906 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.004 local terms energy: -157.088208 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -50.513 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: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -564.169258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.357564 (E_RNA) where: Base-Base interactions energy: -409.816 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.001 local terms energy: -154.540935 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -48.739 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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -552.005176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.005176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.283707 (E_RNA) where: Base-Base interactions energy: -401.852 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.122 local terms energy: -150.309696 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -48.648 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: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -551.365195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.365195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.656960 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.021 local terms energy: -147.335331 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.894 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: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -518.407340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.407340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.886181 (E_RNA) where: Base-Base interactions energy: -386.976 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.024 local terms energy: -131.886462 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -39.957 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: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -454.770543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.770543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.627611 (E_RNA) where: Base-Base interactions energy: -324.948 where: short stacking energy: -113.895 Base-Backbone interact. energy: 4.745 local terms energy: -138.425054 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -483.104375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.104375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.781644 (E_RNA) where: Base-Base interactions energy: -344.028 where: short stacking energy: -123.744 Base-Backbone interact. energy: 0.442 local terms energy: -140.195816 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -460.423963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.423963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.519339 (E_RNA) where: Base-Base interactions energy: -330.883 where: short stacking energy: -111.501 Base-Backbone interact. energy: -0.394 local terms energy: -132.241943 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -585.034660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.176926 (E_RNA) where: Base-Base interactions energy: -416.907 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.001 local terms energy: -168.268992 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -51.996 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: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -584.170198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.329288 (E_RNA) where: Base-Base interactions energy: -421.352 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.002 local terms energy: -162.975369 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -47.488 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -567.777825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.777825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.950863 (E_RNA) where: Base-Base interactions energy: -407.355 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.006 local terms energy: -160.590008 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.089 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -570.100009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381013 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.001 local terms energy: -157.934760 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.123 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -561.969932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.969932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.238430 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -158.212 Base-Backbone interact. energy: 2.103 local terms energy: -160.026883 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.800 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: 404 Temperature: 1.150000 Total energy: -563.104722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.474849 (E_RNA) where: Base-Base interactions energy: -401.883 where: short stacking energy: -155.620 Base-Backbone interact. energy: 1.007 local terms energy: -162.598826 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -47.747 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -527.856636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.856636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.627746 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -148.117 Base-Backbone interact. energy: 2.943 local terms energy: -140.812498 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -474.111240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.111240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522535 (E_RNA) where: Base-Base interactions energy: -349.347 where: short stacking energy: -123.889 Base-Backbone interact. energy: -0.086 local terms energy: -126.089341 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -484.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.509835 (E_RNA) where: Base-Base interactions energy: -367.427 where: short stacking energy: -131.284 Base-Backbone interact. energy: -0.360 local terms energy: -117.723032 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -454.791148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.791148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.825771 (E_RNA) where: Base-Base interactions energy: -340.189 where: short stacking energy: -129.807 Base-Backbone interact. energy: 7.399 local terms energy: -124.035410 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -585.687435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.687435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.794141 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.001 local terms energy: -160.000897 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.280 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: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -578.910326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.910326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176278 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.123 local terms energy: -161.195457 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -50.751 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: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -562.751177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.751177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140592 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.004 local terms energy: -155.492692 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -49.695 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -574.283743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.283743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464132 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.575 local terms energy: -160.692234 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.300 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -556.279437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.279437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.530439 (E_RNA) where: Base-Base interactions energy: -400.868 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.001 local terms energy: -155.661676 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -51.017 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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -532.610232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.610232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.937880 (E_RNA) where: Base-Base interactions energy: -383.874 where: short stacking energy: -145.136 Base-Backbone interact. energy: 1.005 local terms energy: -150.069274 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -42.876 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: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -551.777133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.777133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.007007 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.004 local terms energy: -150.816941 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.832 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: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -502.370002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.370002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094592 (E_RNA) where: Base-Base interactions energy: -370.965 where: short stacking energy: -132.469 Base-Backbone interact. energy: -0.993 local terms energy: -131.136304 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.725 (S_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: 405 Temperature: 1.300000 Total energy: -461.535194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.535194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.463658 (E_RNA) where: Base-Base interactions energy: -328.877 where: short stacking energy: -130.380 Base-Backbone interact. energy: -0.553 local terms energy: -137.032906 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -454.799221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.799221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.861231 (E_RNA) where: Base-Base interactions energy: -341.628 where: short stacking energy: -123.652 Base-Backbone interact. energy: 0.428 local terms energy: -116.660995 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -591.421241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.421241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.832109 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.001 local terms energy: -170.039500 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.630 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: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -584.413042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.413042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.725810 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.006 local terms energy: -154.135536 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -52.296 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -558.068189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.068189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.235406 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.001 local terms energy: -155.799281 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.483 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: 406 Temperature: 1.050000 Total energy: -560.688135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.688135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825739 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.005 local terms energy: -149.606829 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.929 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: 406 Temperature: 1.100000 Total energy: -559.942361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.942361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518220 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.005 local terms energy: -161.731075 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -51.167 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: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -532.005612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.005612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.564727 (E_RNA) where: Base-Base interactions energy: -384.634 where: short stacking energy: -145.707 Base-Backbone interact. energy: 1.076 local terms energy: -149.006176 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -42.719 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -544.065794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.065794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.653327 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -151.643 Base-Backbone interact. energy: 0.358 local terms energy: -146.203752 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -506.532761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.532761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.455158 (E_RNA) where: Base-Base interactions energy: -369.658 where: short stacking energy: -142.999 Base-Backbone interact. energy: 0.637 local terms energy: -138.434426 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -42.515 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -460.952738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.952738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.723932 (E_RNA) where: Base-Base interactions energy: -342.862 where: short stacking energy: -124.896 Base-Backbone interact. energy: 2.345 local terms energy: -123.207533 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 2.771 (S_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: 406 Temperature: 1.350000 Total energy: -461.110152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.110152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.977285 (E_RNA) where: Base-Base interactions energy: -328.364 where: short stacking energy: -122.560 Base-Backbone interact. energy: -0.458 local terms energy: -135.154981 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -589.528400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.528400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934648 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.043 local terms energy: -167.582837 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -49.569 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: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -570.910079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.910079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033683 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.293 local terms energy: -155.496055 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -51.552 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: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -568.283727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.428856 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.001 local terms energy: -159.326166 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -571.139437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.282853 (E_RNA) where: Base-Base interactions energy: -410.982 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.005 local terms energy: -160.296394 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -52.566 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -554.891133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.891133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176521 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.002 local terms energy: -160.522531 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -50.008 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: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -555.407549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.407549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.831803 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.001 local terms energy: -161.124030 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.496 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -531.716307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.716307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.806928 (E_RNA) where: Base-Base interactions energy: -387.201 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.458 local terms energy: -144.147305 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -41.176 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -489.893875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.893875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.190423 (E_RNA) where: Base-Base interactions energy: -369.909 where: short stacking energy: -141.625 Base-Backbone interact. energy: 0.082 local terms energy: -122.363278 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -478.145660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.145660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.859752 (E_RNA) where: Base-Base interactions energy: -341.274 where: short stacking energy: -126.672 Base-Backbone interact. energy: -0.223 local terms energy: -138.362509 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -460.962607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.962607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.270471 (E_RNA) where: Base-Base interactions energy: -337.218 where: short stacking energy: -121.965 Base-Backbone interact. energy: -1.202 local terms energy: -127.850171 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -584.377734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837274 (E_RNA) where: Base-Base interactions energy: -417.841 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.001 local terms energy: -166.994660 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -51.514 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: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -569.392948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.392948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.565359 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.149 local terms energy: -159.855080 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.942 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -571.173807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.173807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522966 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.000 local terms energy: -161.162747 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -50.209 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: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -559.648199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.177859 (E_RNA) where: Base-Base interactions energy: -403.492 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.003 local terms energy: -156.682819 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -51.501 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: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -553.235758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.235758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.495528 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -153.603 Base-Backbone interact. energy: -0.003 local terms energy: -146.849720 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -48.611 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -549.504578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.504578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.630044 (E_RNA) where: Base-Base interactions energy: -398.322 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.001 local terms energy: -151.306729 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -47.478 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: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -528.295953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.295953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.788104 (E_RNA) where: Base-Base interactions energy: -390.369 where: short stacking energy: -150.593 Base-Backbone interact. energy: 0.601 local terms energy: -139.019470 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -41.056 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: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -489.772795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.772795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.898835 (E_RNA) where: Base-Base interactions energy: -361.459 where: short stacking energy: -136.024 Base-Backbone interact. energy: 0.188 local terms energy: -130.627749 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -437.256471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.256471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.243050 (E_RNA) where: Base-Base interactions energy: -314.996 where: short stacking energy: -112.748 Base-Backbone interact. energy: 0.077 local terms energy: -125.323187 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -454.816317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.816317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.563413 (E_RNA) where: Base-Base interactions energy: -342.733 where: short stacking energy: -126.294 Base-Backbone interact. energy: -0.367 local terms energy: -117.463286 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -586.228347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.228347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387537 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.000 local terms energy: -161.416753 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -51.201 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -574.161613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.161613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.508370 (E_RNA) where: Base-Base interactions energy: -415.639 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.001 local terms energy: -158.869116 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.964 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: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -564.282783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.282783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498569 (E_RNA) where: Base-Base interactions energy: -410.989 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.001 local terms energy: -153.508795 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -48.359 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: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -567.850670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.850670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928795 (E_RNA) where: Base-Base interactions energy: -405.182 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.002 local terms energy: -162.744517 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.729 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: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -566.231490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.231490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.797331 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.280 local terms energy: -162.626874 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.617 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -532.872558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.872558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.523028 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -141.050 Base-Backbone interact. energy: 1.658 local terms energy: -145.377720 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -41.138 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: 409 Temperature: 1.200000 Total energy: -548.554575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.554575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.316122 (E_RNA) where: Base-Base interactions energy: -387.596 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.238 local terms energy: -161.482050 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -479.310226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.310226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.477416 (E_RNA) where: Base-Base interactions energy: -359.381 where: short stacking energy: -128.753 Base-Backbone interact. energy: 2.290 local terms energy: -123.386614 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -458.319640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.319640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.881432 (E_RNA) where: Base-Base interactions energy: -329.593 where: short stacking energy: -123.117 Base-Backbone interact. energy: -0.931 local terms energy: -132.357231 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -472.403626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.403626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.111613 (E_RNA) where: Base-Base interactions energy: -331.778 where: short stacking energy: -119.331 Base-Backbone interact. energy: 2.849 local terms energy: -144.182399 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -583.805619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.301528 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.003 local terms energy: -170.326354 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.147 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: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -577.325371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.325371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.661124 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.006 local terms energy: -164.832848 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -51.817 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -561.953549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.953549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.213751 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.001 local terms energy: -154.072499 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -47.269 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -565.076990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.076990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.261505 (E_RNA) where: Base-Base interactions energy: -416.948 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.048 local terms energy: -148.265157 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.325 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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -563.939311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252393 (E_RNA) where: Base-Base interactions energy: -408.117 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.001 local terms energy: -156.134504 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.860 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: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -531.262182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.262182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.742168 (E_RNA) where: Base-Base interactions energy: -386.619 where: short stacking energy: -145.582 Base-Backbone interact. energy: 0.576 local terms energy: -145.699789 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -42.323 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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -550.174806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.174806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.692713 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.002 local terms energy: -151.318041 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -51.547 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: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -513.573303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.573303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.982214 (E_RNA) where: Base-Base interactions energy: -383.518 where: short stacking energy: -140.818 Base-Backbone interact. energy: 3.071 local terms energy: -133.535156 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -40.790 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: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -483.493207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.493207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.647718 (E_RNA) where: Base-Base interactions energy: -353.659 where: short stacking energy: -131.280 Base-Backbone interact. energy: 2.540 local terms energy: -134.528450 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 2.155 (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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -432.371618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.371618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.877766 (E_RNA) where: Base-Base interactions energy: -315.393 where: short stacking energy: -112.833 Base-Backbone interact. energy: 2.504 local terms energy: -123.988810 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -580.754222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036371 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.238 local terms energy: -160.908587 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.710 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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -572.511131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.511131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.649359 (E_RNA) where: Base-Base interactions energy: -420.145 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.002 local terms energy: -152.502997 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.850 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: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -570.190424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.190424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.516755 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.004 local terms energy: -155.355946 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.419 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -565.067187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.475301 (E_RNA) where: Base-Base interactions energy: -416.995 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.002 local terms energy: -148.477981 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -49.381 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -560.763566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.763566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262478 (E_RNA) where: Base-Base interactions energy: -400.356 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.001 local terms energy: -160.904985 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -48.445 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: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -572.195439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.195439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.556532 (E_RNA) where: Base-Base interactions energy: -413.993 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.003 local terms energy: -158.560580 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.870 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: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -534.571771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.571771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.797269 (E_RNA) where: Base-Base interactions energy: -392.884 where: short stacking energy: -147.115 Base-Backbone interact. energy: -0.089 local terms energy: -141.823539 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -41.779 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -481.498682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.498682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.721903 (E_RNA) where: Base-Base interactions energy: -339.680 where: short stacking energy: -127.967 Base-Backbone interact. energy: -0.113 local terms energy: -144.928836 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -491.115991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.115991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.695316 (E_RNA) where: Base-Base interactions energy: -373.306 where: short stacking energy: -142.490 Base-Backbone interact. energy: 8.510 local terms energy: -126.899409 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -38.320 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -443.395413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.395413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.058194 (E_RNA) where: Base-Base interactions energy: -334.203 where: short stacking energy: -121.465 Base-Backbone interact. energy: 0.551 local terms energy: -116.405793 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -581.646137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709068 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.005 local terms energy: -161.665649 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -572.563478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.563478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.776042 (E_RNA) where: Base-Base interactions energy: -406.361 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.003 local terms energy: -166.411883 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -50.348 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: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -575.387173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.558867 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.003 local terms energy: -164.453106 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -52.515 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -569.079351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.338440 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.001 local terms energy: -151.681462 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -49.268 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: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -563.237159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.237159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.495869 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.007 local terms energy: -150.349423 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -50.558 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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -549.109043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.109043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.439393 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.023 local terms energy: -147.165230 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -525.141674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.141674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.858002 (E_RNA) where: Base-Base interactions energy: -387.033 where: short stacking energy: -147.763 Base-Backbone interact. energy: 0.479 local terms energy: -139.303515 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -489.387646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.387646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.393113 (E_RNA) where: Base-Base interactions energy: -346.158 where: short stacking energy: -129.013 Base-Backbone interact. energy: -0.935 local terms energy: -145.300102 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -483.486989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.486989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.238158 (E_RNA) where: Base-Base interactions energy: -362.449 where: short stacking energy: -138.834 Base-Backbone interact. energy: 3.819 local terms energy: -125.608327 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -37.869 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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -446.873598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.873598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.210654 (E_RNA) where: Base-Base interactions energy: -326.281 where: short stacking energy: -122.894 Base-Backbone interact. energy: 0.029 local terms energy: -123.958175 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -579.212107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.212107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.469306 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.006 local terms energy: -165.723371 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.254 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: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -591.709811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.185465 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.156 local terms energy: -166.150092 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -53.302 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -571.210430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.514104 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.001 local terms energy: -157.966405 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.227 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: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -572.561549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.561549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978061 (E_RNA) where: Base-Base interactions energy: -410.048 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.001 local terms energy: -162.929556 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.351 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: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -548.467901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.467901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018243 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.003 local terms energy: -149.441835 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.500 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: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -542.284349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.284349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.701680 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.104 local terms energy: -152.808036 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -48.662 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: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -521.382898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.382898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.869190 (E_RNA) where: Base-Base interactions energy: -387.945 where: short stacking energy: -146.524 Base-Backbone interact. energy: 0.165 local terms energy: -134.089220 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -43.062 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: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -471.854011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.854011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.347220 (E_RNA) where: Base-Base interactions energy: -344.610 where: short stacking energy: -126.562 Base-Backbone interact. energy: 1.040 local terms energy: -129.776845 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -481.233881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.233881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.807417 (E_RNA) where: Base-Base interactions energy: -355.052 where: short stacking energy: -128.679 Base-Backbone interact. energy: 5.071 local terms energy: -131.827269 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -41.262 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -461.869875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.869875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.858240 (E_RNA) where: Base-Base interactions energy: -336.499 where: short stacking energy: -120.709 Base-Backbone interact. energy: -0.827 local terms energy: -126.532344 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -585.917154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.917154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100568 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.002 local terms energy: -164.229489 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -50.446 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -574.704064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.891866 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.042 local terms energy: -153.760867 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.777 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: 414 Temperature: 1.000000 Total energy: -576.582071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.786262 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.004 local terms energy: -161.569644 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -50.079 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: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -565.988878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.988878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210260 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.005 local terms energy: -156.260880 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -48.790 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -559.603410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.603410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.030619 (E_RNA) where: Base-Base interactions energy: -406.960 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.002 local terms energy: -153.068583 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -48.886 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: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -553.480744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.480744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.810172 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -148.853 Base-Backbone interact. energy: -0.715 local terms energy: -159.376668 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.293 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: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -520.808537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.808537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.399015 (E_RNA) where: Base-Base interactions energy: -374.092 where: short stacking energy: -138.822 Base-Backbone interact. energy: -0.740 local terms energy: -146.567120 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -42.551 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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -480.727249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.727249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.961705 (E_RNA) where: Base-Base interactions energy: -362.323 where: short stacking energy: -132.201 Base-Backbone interact. energy: 4.221 local terms energy: -124.859195 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -466.201876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.201876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.866359 (E_RNA) where: Base-Base interactions energy: -346.312 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.519 local terms energy: -124.035144 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -477.263839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.263839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.065776 (E_RNA) where: Base-Base interactions energy: -362.629 where: short stacking energy: -131.545 Base-Backbone interact. energy: 1.788 local terms energy: -117.225326 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -40.532 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: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -588.120091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.279112 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.001 local terms energy: -164.726528 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.773 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: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -577.327156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.684502 (E_RNA) where: Base-Base interactions energy: -416.155 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.001 local terms energy: -161.843424 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -570.000544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520262 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.009 local terms energy: -161.934355 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -555.829358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.829358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.410511 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.002 local terms energy: -142.334726 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.985 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: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -548.052700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.356838 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -150.796 Base-Backbone interact. energy: -0.003 local terms energy: -154.260394 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.783 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: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -518.467041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.467041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.909263 (E_RNA) where: Base-Base interactions energy: -386.262 where: short stacking energy: -142.635 Base-Backbone interact. energy: -0.048 local terms energy: -132.599181 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -40.942 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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -541.488415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.488415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.918712 (E_RNA) where: Base-Base interactions energy: -395.420 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.001 local terms energy: -146.497788 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.430 (S_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: 415 Temperature: 1.250000 Total energy: -460.965259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.965259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.579700 (E_RNA) where: Base-Base interactions energy: -342.864 where: short stacking energy: -117.971 Base-Backbone interact. energy: -0.552 local terms energy: -119.164311 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -474.594328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.594328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.104337 (E_RNA) where: Base-Base interactions energy: -354.385 where: short stacking energy: -131.809 Base-Backbone interact. energy: -0.669 local terms energy: -121.050257 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -456.753974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.753974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.070208 (E_RNA) where: Base-Base interactions energy: -344.789 where: short stacking energy: -125.391 Base-Backbone interact. energy: -0.179 local terms energy: -113.101957 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -585.673039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.673039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.791669 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.000 local terms energy: -166.282131 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -578.778450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.778450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016855 (E_RNA) where: Base-Base interactions energy: -412.172 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.002 local terms energy: -166.842818 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -48.774 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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -572.273230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.273230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536695 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.008 local terms energy: -160.887969 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -48.955 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: 416 Temperature: 1.050000 Total energy: -549.646328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.646328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737673 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -151.763 Base-Backbone interact. energy: -0.013 local terms energy: -151.472322 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -566.440098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.440098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.604471 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.001 local terms energy: -153.677018 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.575 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: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -523.763163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.763163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.209715 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.080 local terms energy: -142.669531 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -42.506 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: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -539.405307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.405307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.253826 (E_RNA) where: Base-Base interactions energy: -392.114 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.003 local terms energy: -148.136557 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.853 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -465.028915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.028915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.425266 (E_RNA) where: Base-Base interactions energy: -343.293 where: short stacking energy: -116.081 Base-Backbone interact. energy: -0.165 local terms energy: -121.968025 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -35.248 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: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -468.633241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.633241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.449951 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -123.644 Base-Backbone interact. energy: -0.327 local terms energy: -115.067850 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -454.453503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.453503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.388693 (E_RNA) where: Base-Base interactions energy: -330.999 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.008 local terms energy: -125.382102 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -582.258445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.258445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.818065 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.001 local terms energy: -164.414574 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -48.976 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: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -573.529292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.529292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.748589 (E_RNA) where: Base-Base interactions energy: -418.653 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.001 local terms energy: -155.094804 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -47.757 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -575.220268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.220268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.387083 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.003 local terms energy: -165.952218 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.390 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -561.326978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.701131 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -152.347 Base-Backbone interact. energy: 0.883 local terms energy: -157.498824 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -49.543 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: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -537.182112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.182112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.051024 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.025 local terms energy: -137.947756 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -549.953877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.953877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.330337 (E_RNA) where: Base-Base interactions energy: -399.055 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.156 local terms energy: -151.119541 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.874 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: 417 Temperature: 1.200000 Total energy: -524.158859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.158859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436164 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.047 local terms energy: -146.217011 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -38.813 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -455.355595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.355595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.416527 (E_RNA) where: Base-Base interactions energy: -337.141 where: short stacking energy: -121.429 Base-Backbone interact. energy: 1.397 local terms energy: -121.672252 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -469.228860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.228860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.520804 (E_RNA) where: Base-Base interactions energy: -341.274 where: short stacking energy: -125.281 Base-Backbone interact. energy: -0.242 local terms energy: -130.004926 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -464.650044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.650044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.809904 (E_RNA) where: Base-Base interactions energy: -341.514 where: short stacking energy: -126.257 Base-Backbone interact. energy: 0.255 local terms energy: -125.550551 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -586.360853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.360853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.464505 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.002 local terms energy: -165.309786 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -48.402 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -576.418407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.418407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983620 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.001 local terms energy: -160.346642 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -51.070 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: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -568.900231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.900231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.285240 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.001 local terms energy: -154.799664 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -50.973 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: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -568.977214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.977214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.326806 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.001 local terms energy: -159.321907 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -50.718 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: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -552.419053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.419053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.066727 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.001 local terms energy: -149.609374 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -538.344661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.401718 (E_RNA) where: Base-Base interactions energy: -391.125 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.009 local terms energy: -147.266797 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -49.243 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -515.827323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.827323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.402581 (E_RNA) where: Base-Base interactions energy: -375.712 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.060 local terms energy: -140.630605 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -40.512 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -462.318250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.318250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.831069 (E_RNA) where: Base-Base interactions energy: -334.084 where: short stacking energy: -126.941 Base-Backbone interact. energy: 0.472 local terms energy: -131.218136 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -474.995322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.995322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.194573 (E_RNA) where: Base-Base interactions energy: -350.831 where: short stacking energy: -123.689 Base-Backbone interact. energy: -0.465 local terms energy: -125.507329 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -457.705829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.705829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.209453 (E_RNA) where: Base-Base interactions energy: -337.485 where: short stacking energy: -122.034 Base-Backbone interact. energy: -0.432 local terms energy: -123.292975 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -592.855807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.855807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098551 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.001 local terms energy: -170.234776 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.224 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: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -584.591225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.680347 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.000 local terms energy: -160.132941 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -49.739 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: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -573.020712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.020712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622462 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.000 local terms energy: -160.653001 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -568.963277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.963277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.401325 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.001 local terms energy: -154.546272 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.090 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -557.992643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.992643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.183444 (E_RNA) where: Base-Base interactions energy: -396.407 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.002 local terms energy: -161.775366 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -48.360 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: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -538.216560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.216560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.684960 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -152.902 Base-Backbone interact. energy: 3.202 local terms energy: -136.292706 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -44.511 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -535.715564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.715564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.221600 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.048 local terms energy: -142.012227 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -47.670 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: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -487.107910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.107910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.321364 (E_RNA) where: Base-Base interactions energy: -354.902 where: short stacking energy: -118.396 Base-Backbone interact. energy: 4.672 local terms energy: -137.092120 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -42.799 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -452.529180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.529180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.964471 (E_RNA) where: Base-Base interactions energy: -335.357 where: short stacking energy: -119.444 Base-Backbone interact. energy: -1.096 local terms energy: -117.511369 where: bonds (distance) C4'-P energy: -10.015 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -466.808043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.808043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.307783 (E_RNA) where: Base-Base interactions energy: -344.725 where: short stacking energy: -126.445 Base-Backbone interact. energy: 0.051 local terms energy: -123.633993 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -584.434398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.434398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.526574 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.001 local terms energy: -159.536912 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -49.804 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: 420 Temperature: 0.950000 Total energy: -581.867569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.867569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.265646 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.012 local terms energy: -167.970907 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -49.304 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: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -565.538995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.538995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.891158 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -154.549 Base-Backbone interact. energy: -0.001 local terms energy: -155.189512 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -50.510 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: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -550.720422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.720422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.100907 (E_RNA) where: Base-Base interactions energy: -399.409 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.044 local terms energy: -152.000178 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -559.824002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.824002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931998 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.003 local terms energy: -148.373630 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -50.746 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -549.682473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160288 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.020 local terms energy: -148.915055 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -49.615 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -534.610250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.610250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.338330 (E_RNA) where: Base-Base interactions energy: -385.118 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.010 local terms energy: -150.210828 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -48.265 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -469.036913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.036913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.265981 (E_RNA) where: Base-Base interactions energy: -341.584 where: short stacking energy: -123.910 Base-Backbone interact. energy: -0.064 local terms energy: -129.618860 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -451.742437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.742437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.488435 (E_RNA) where: Base-Base interactions energy: -332.625 where: short stacking energy: -124.816 Base-Backbone interact. energy: 1.648 local terms energy: -123.511370 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -439.251646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.251646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.221852 (E_RNA) where: Base-Base interactions energy: -321.941 where: short stacking energy: -118.335 Base-Backbone interact. energy: -0.296 local terms energy: -120.984956 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -585.014325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.014325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243010 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.001 local terms energy: -162.123603 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -49.231 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -577.033401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.223924 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.122 local terms energy: -155.611612 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -573.521675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.521675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.672262 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.000 local terms energy: -164.114068 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.502 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: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -557.627738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.627738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991577 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.005 local terms energy: -150.181569 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.364 (S_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: 421 Temperature: 1.100000 Total energy: -546.422173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.422173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.877566 (E_RNA) where: Base-Base interactions energy: -392.131 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.001 local terms energy: -156.323461 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -547.253101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.253101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.695536 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.251 local terms energy: -154.207271 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -48.912 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -534.380869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.380869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.602854 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -148.507 Base-Backbone interact. energy: -0.008 local terms energy: -133.340776 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -456.123391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.123391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.875545 (E_RNA) where: Base-Base interactions energy: -345.364 where: short stacking energy: -129.536 Base-Backbone interact. energy: 1.778 local terms energy: -117.289615 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -452.857130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.857130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.082818 (E_RNA) where: Base-Base interactions energy: -341.580 where: short stacking energy: -127.986 Base-Backbone interact. energy: -0.192 local terms energy: -112.311768 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -33.945 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -453.084501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.084501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.037172 (E_RNA) where: Base-Base interactions energy: -340.085 where: short stacking energy: -122.664 Base-Backbone interact. energy: -0.009 local terms energy: -116.942774 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -582.694546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.694546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.943853 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.158 local terms energy: -166.694051 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.597 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -582.562197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.562197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708280 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.003 local terms energy: -161.918938 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.384 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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -575.879233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.879233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.033255 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.008 local terms energy: -157.638832 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -51.741 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: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -557.123981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.123981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.405446 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -147.564 Base-Backbone interact. energy: -0.001 local terms energy: -151.279230 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -46.753 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: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -567.419835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.419835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.647713 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.001 local terms energy: -161.024940 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -545.651263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.651263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.899658 (E_RNA) where: Base-Base interactions energy: -400.103 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.084 local terms energy: -146.563264 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -540.940374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.940374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.578759 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.014 local terms energy: -145.126752 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -463.111226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.111226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.118397 (E_RNA) where: Base-Base interactions energy: -329.571 where: short stacking energy: -124.776 Base-Backbone interact. energy: -0.454 local terms energy: -135.093239 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -449.381732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.381732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.188981 (E_RNA) where: Base-Base interactions energy: -344.698 where: short stacking energy: -126.148 Base-Backbone interact. energy: -0.465 local terms energy: -107.111497 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -10.281 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -449.441348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.441348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.521268 (E_RNA) where: Base-Base interactions energy: -334.372 where: short stacking energy: -120.053 Base-Backbone interact. energy: -0.173 local terms energy: -115.975618 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -582.187063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541095 (E_RNA) where: Base-Base interactions energy: -417.458 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.291 local terms energy: -164.791414 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -51.254 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: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -586.034341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.034341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266119 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.004 local terms energy: -166.098611 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.569 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -573.766133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.766133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.968303 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.000 local terms energy: -156.370573 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -48.834 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -569.177990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.177990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342918 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.000 local terms energy: -154.450428 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -50.431 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -563.022909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.022909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.187409 (E_RNA) where: Base-Base interactions energy: -411.845 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.042 local terms energy: -151.299957 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.347 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: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -554.663434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.727482 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.001 local terms energy: -144.190061 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -537.319332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.319332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.496715 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.290 local terms energy: -138.103476 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -518.934697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.934697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.265530 (E_RNA) where: Base-Base interactions energy: -390.274 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.045 local terms energy: -132.946720 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 4.331 (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: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -462.705591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.705591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.056599 (E_RNA) where: Base-Base interactions energy: -351.360 where: short stacking energy: -131.075 Base-Backbone interact. energy: 1.472 local terms energy: -118.168637 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 5.351 (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: 423 Temperature: 1.350000 Total energy: -435.638387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.638387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.045716 (E_RNA) where: Base-Base interactions energy: -308.920 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.249 local terms energy: -129.875754 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 3.407 (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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -584.932798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.182813 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.002 local terms energy: -172.624846 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.817 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -578.985059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.985059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.340737 (E_RNA) where: Base-Base interactions energy: -416.195 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.000 local terms energy: -163.566863 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -569.196375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.196375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.413822 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.002 local terms energy: -164.265913 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -574.048206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.048206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.544202 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.001 local terms energy: -151.701418 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -50.748 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -556.659475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.659475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.285914 (E_RNA) where: Base-Base interactions energy: -400.001 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.001 local terms energy: -157.283898 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. 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: -555.612345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.015851 (E_RNA) where: Base-Base interactions energy: -394.999 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.001 local terms energy: -162.214389 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -546.385186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.385186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.236660 (E_RNA) where: Base-Base interactions energy: -400.102 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.000 local terms energy: -149.023441 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -526.240887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.240887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.353684 (E_RNA) where: Base-Base interactions energy: -386.127 where: short stacking energy: -150.161 Base-Backbone interact. energy: -0.003 local terms energy: -140.223076 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -48.733 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -466.102112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.102112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.983239 (E_RNA) where: Base-Base interactions energy: -344.122 where: short stacking energy: -120.215 Base-Backbone interact. energy: -0.125 local terms energy: -124.736824 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -455.111753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.111753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.568556 (E_RNA) where: Base-Base interactions energy: -338.606 where: short stacking energy: -124.702 Base-Backbone interact. energy: 1.140 local terms energy: -119.102249 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -586.588962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.588962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749164 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.000 local terms energy: -168.233064 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -52.170 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -589.082565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.082565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.216982 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.239 local terms energy: -169.335765 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -49.954 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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -569.986523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.986523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.280853 (E_RNA) where: Base-Base interactions energy: -414.128 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.000 local terms energy: -156.151998 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -47.823 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: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -568.100607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404111 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.001 local terms energy: -160.243179 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -50.362 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -554.633748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.633748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.187960 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.003 local terms energy: -156.948139 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -46.670 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -540.010169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.010169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.460688 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.001 local terms energy: -142.362701 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -538.173069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.173069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.388070 (E_RNA) where: Base-Base interactions energy: -389.221 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.001 local terms energy: -149.689141 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -527.436752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.436752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.573930 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -151.563 Base-Backbone interact. energy: 2.310 local terms energy: -145.438012 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.334 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: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -456.445874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.445874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.444567 (E_RNA) where: Base-Base interactions energy: -334.269 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.406 local terms energy: -123.769482 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -461.232212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.232212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.954939 (E_RNA) where: Base-Base interactions energy: -338.817 where: short stacking energy: -118.570 Base-Backbone interact. energy: 0.983 local terms energy: -125.121040 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -584.939431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.157242 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.590 local terms energy: -158.409513 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -51.252 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -578.622911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.786157 (E_RNA) where: Base-Base interactions energy: -416.492 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.001 local terms energy: -162.292957 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -50.532 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: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -558.701454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.701454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057916 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.160 local terms energy: -152.994250 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.393 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: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -573.980106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.980106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.430678 (E_RNA) where: Base-Base interactions energy: -412.201 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.005 local terms energy: -162.224716 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.449 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: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -545.210172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.210172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.828490 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -149.208 Base-Backbone interact. energy: 0.350 local terms energy: -152.293025 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -539.143897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.143897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.978360 (E_RNA) where: Base-Base interactions energy: -399.544 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.003 local terms energy: -140.431334 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -544.380636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.961966 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.006 local terms energy: -141.656805 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -541.701859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.701859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.937105 (E_RNA) where: Base-Base interactions energy: -394.631 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.041 local terms energy: -147.264903 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -46.423 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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -486.462264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.462264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.587041 (E_RNA) where: Base-Base interactions energy: -365.743 where: short stacking energy: -130.876 Base-Backbone interact. energy: 2.369 local terms energy: -123.213036 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -37.511 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -438.303124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.303124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.609825 (E_RNA) where: Base-Base interactions energy: -314.017 where: short stacking energy: -112.285 Base-Backbone interact. energy: -0.249 local terms energy: -128.343859 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -579.898696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.898696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015275 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.002 local terms energy: -150.836580 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -49.540 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -571.819063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.275049 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.124 local terms energy: -155.935414 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -45.766 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: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -566.513952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.513952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892368 (E_RNA) where: Base-Base interactions energy: -407.649 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.001 local terms energy: -159.242267 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -48.868 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: 427 Temperature: 1.050000 Total energy: -554.566633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.566633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.249224 (E_RNA) where: Base-Base interactions energy: -399.609 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.043 local terms energy: -155.775994 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -561.148379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.148379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.485253 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.001 local terms energy: -145.641705 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -46.654 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: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -555.754309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.754309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.904854 (E_RNA) where: Base-Base interactions energy: -406.579 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.000 local terms energy: -149.762813 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -541.738360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.738360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.146109 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.028 local terms energy: -140.939501 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.606 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: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -527.976719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.976719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.335349 (E_RNA) where: Base-Base interactions energy: -376.005 where: short stacking energy: -139.761 Base-Backbone interact. energy: -0.002 local terms energy: -152.537554 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -479.213790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.213790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.710843 (E_RNA) where: Base-Base interactions energy: -359.400 where: short stacking energy: -128.349 Base-Backbone interact. energy: -0.245 local terms energy: -121.065675 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -453.376974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.376974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.019902 (E_RNA) where: Base-Base interactions energy: -338.571 where: short stacking energy: -123.071 Base-Backbone interact. energy: 0.933 local terms energy: -117.382034 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -588.943814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394860 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.005 local terms energy: -162.533037 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -51.446 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: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -573.474165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.474165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.661655 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.001 local terms energy: -159.972134 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.268 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: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -554.295543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.446115 (E_RNA) where: Base-Base interactions energy: -403.564 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.351 local terms energy: -150.531299 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.207 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -558.904907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.904907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.309580 (E_RNA) where: Base-Base interactions energy: -399.808 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.002 local terms energy: -159.499492 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -49.272 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: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -557.942652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.090792 (E_RNA) where: Base-Base interactions energy: -400.319 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.001 local terms energy: -157.770775 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -50.669 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: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -549.024429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.024429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.279621 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.001 local terms energy: -144.655768 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -538.785761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.785761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.004980 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -146.776 Base-Backbone interact. energy: 0.657 local terms energy: -148.015119 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -46.759 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: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -518.965261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.965261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.342773 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.003 local terms energy: -131.155052 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -9.263 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -473.989639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.989639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.165123 (E_RNA) where: Base-Base interactions energy: -349.678 where: short stacking energy: -125.971 Base-Backbone interact. energy: 2.880 local terms energy: -129.366654 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 2.175 (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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -462.972368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.972368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.347205 (E_RNA) where: Base-Base interactions energy: -350.465 where: short stacking energy: -128.695 Base-Backbone interact. energy: 2.143 local terms energy: -116.025564 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 1.375 (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: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -587.718676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070307 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.001 local terms energy: -168.049521 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.075 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: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -572.337622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.337622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.723066 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.002 local terms energy: -158.892755 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.270 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -558.238417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.376415 (E_RNA) where: Base-Base interactions energy: -405.436 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.001 local terms energy: -154.742233 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -559.560591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.560591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758051 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.001 local terms energy: -161.228061 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.101 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: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -556.395295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.395295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.708250 (E_RNA) where: Base-Base interactions energy: -411.503 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.001 local terms energy: -145.204410 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -46.995 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -543.733218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.902563 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.001 local terms energy: -145.174192 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -545.909653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.909653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.280794 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.001 local terms energy: -145.606737 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.412 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: 429 Temperature: 1.250000 Total energy: -531.107159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.107159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.636454 (E_RNA) where: Base-Base interactions energy: -377.415 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.001 local terms energy: -154.535697 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -455.094303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.094303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.133433 (E_RNA) where: Base-Base interactions energy: -339.631 where: short stacking energy: -119.863 Base-Backbone interact. energy: -0.355 local terms energy: -118.147668 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -469.539745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.539745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.694735 (E_RNA) where: Base-Base interactions energy: -353.685 where: short stacking energy: -127.979 Base-Backbone interact. energy: 2.660 local terms energy: -119.669262 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 1.155 (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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -587.450579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.450579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.631962 (E_RNA) where: Base-Base interactions energy: -415.207 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.002 local terms energy: -172.422572 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -51.729 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: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -566.247288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.893642 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.122 local terms energy: -155.274730 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -51.371 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: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -570.852096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.852096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.959306 (E_RNA) where: Base-Base interactions energy: -411.903 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.001 local terms energy: -159.055523 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.605 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -563.471623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.471623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.622604 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.010 local terms energy: -154.142330 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -563.863129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.863129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044011 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.001 local terms energy: -155.868847 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -549.521885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.521885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431514 (E_RNA) where: Base-Base interactions energy: -407.958 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.002 local terms energy: -142.471564 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -45.472 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: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -548.396956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.699300 (E_RNA) where: Base-Base interactions energy: -391.658 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.006 local terms energy: -157.035228 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.890 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: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -522.433043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.433043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.661677 (E_RNA) where: Base-Base interactions energy: -392.308 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.576 local terms energy: -129.778033 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -45.535 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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -436.338777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.338777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.389430 (E_RNA) where: Base-Base interactions energy: -310.870 where: short stacking energy: -111.136 Base-Backbone interact. energy: 0.640 local terms energy: -128.158856 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -469.928801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.928801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.413813 (E_RNA) where: Base-Base interactions energy: -347.661 where: short stacking energy: -130.431 Base-Backbone interact. energy: 1.064 local terms energy: -125.816655 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -580.256815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.256815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.482661 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.003 local terms energy: -158.914295 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -572.582878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.582878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.827801 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.002 local terms energy: -161.714043 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -47.986 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: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -566.934686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.934686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.534644 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.058 local terms energy: -147.911029 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -46.343 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: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -584.149443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.149443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377566 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.243 local terms energy: -158.058220 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -50.819 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -561.366252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.366252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.799965 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.243 local terms energy: -148.048858 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -541.104549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.104549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.897406 (E_RNA) where: Base-Base interactions energy: -399.573 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.057 local terms energy: -142.266958 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.793 (S_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: 431 Temperature: 1.200000 Total energy: -539.101473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.101473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.548595 (E_RNA) where: Base-Base interactions energy: -396.377 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.168 local terms energy: -143.003725 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -46.702 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -520.044081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.044081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049319 (E_RNA) where: Base-Base interactions energy: -385.865 where: short stacking energy: -144.274 Base-Backbone interact. energy: -0.001 local terms energy: -134.183268 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -45.804 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -455.458368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.458368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.944256 (E_RNA) where: Base-Base interactions energy: -335.874 where: short stacking energy: -119.532 Base-Backbone interact. energy: 0.786 local terms energy: -121.856180 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 1.486 (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: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -431.370825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.370825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.852584 (E_RNA) where: Base-Base interactions energy: -332.040 where: short stacking energy: -115.879 Base-Backbone interact. energy: 3.451 local terms energy: -106.263514 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -580.557558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.557558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.757229 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.037 local terms energy: -163.870374 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -52.135 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: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -572.523325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.523325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751875 (E_RNA) where: Base-Base interactions energy: -413.406 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.263 local terms energy: -159.082927 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -49.889 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -567.407154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.407154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.596429 (E_RNA) where: Base-Base interactions energy: -409.985 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.000 local terms energy: -157.610555 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -48.841 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: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -565.268828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441658 (E_RNA) where: Base-Base interactions energy: -403.131 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.001 local terms energy: -162.309278 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.883 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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -553.289608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.289608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.790943 (E_RNA) where: Base-Base interactions energy: -408.625 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.280 local terms energy: -144.885638 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.306 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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -553.264840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.462873 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -152.157 Base-Backbone interact. energy: -0.002 local terms energy: -149.475207 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -535.118908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.118908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.163736 (E_RNA) where: Base-Base interactions energy: -396.443 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.239 local terms energy: -138.482277 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -47.326 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: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -530.360074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.360074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.829878 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.002 local terms energy: -154.573200 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -49.575 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: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -407.320700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.320700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.249597 (E_RNA) where: Base-Base interactions energy: -297.588 where: short stacking energy: -100.999 Base-Backbone interact. energy: -0.041 local terms energy: -111.620168 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -437.725035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.725035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.128207 (E_RNA) where: Base-Base interactions energy: -319.380 where: short stacking energy: -111.413 Base-Backbone interact. energy: -0.072 local terms energy: -123.675451 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -581.153121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.153121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250716 (E_RNA) where: Base-Base interactions energy: -421.245 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.283 local terms energy: -159.722709 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.115 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: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -580.278583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.278583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464217 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.001 local terms energy: -163.384711 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.131 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: 433 Temperature: 1.000000 Total energy: -565.448543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.916496 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.003 local terms energy: -156.476138 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -50.297 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: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -559.483201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.483201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.919173 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.004 local terms energy: -161.646705 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -47.851 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: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -556.548608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046119 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.002 local terms energy: -156.055573 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -46.065 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: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -543.910828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.240918 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.018 local terms energy: -142.444485 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -50.022 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: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -535.489573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.489573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.664826 (E_RNA) where: Base-Base interactions energy: -388.577 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.122 local terms energy: -148.088883 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -531.023439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.023439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.300376 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -140.050 Base-Backbone interact. energy: 0.196 local terms energy: -143.967261 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -48.107 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: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -487.346896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.346896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.546533 (E_RNA) where: Base-Base interactions energy: -363.717 where: short stacking energy: -136.892 Base-Backbone interact. energy: -0.001 local terms energy: -124.827666 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -441.048546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.048546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.574154 (E_RNA) where: Base-Base interactions energy: -317.257 where: short stacking energy: -122.690 Base-Backbone interact. energy: 0.355 local terms energy: -129.671989 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -578.583705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.583705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.660069 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.238 local terms energy: -154.004138 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.587 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -573.675244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.675244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.798937 (E_RNA) where: Base-Base interactions energy: -416.220 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.000 local terms energy: -157.578038 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.042 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: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -570.363496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.363496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.500545 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.000 local terms energy: -151.637659 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -52.354 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -557.936556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.936556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.336422 (E_RNA) where: Base-Base interactions energy: -403.959 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.599 local terms energy: -153.779147 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -48.162 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: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -552.281771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.610836 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.014 local terms energy: -145.512960 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -49.678 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: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -543.951950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.951950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.209496 (E_RNA) where: Base-Base interactions energy: -393.031 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.001 local terms energy: -151.178048 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -47.949 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: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -526.904604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.904604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.350114 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -149.111 Base-Backbone interact. energy: 1.061 local terms energy: -137.582406 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -49.477 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: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -530.432593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.432593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.716891 (E_RNA) where: Base-Base interactions energy: -387.088 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.002 local terms energy: -143.627759 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -50.962 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: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -521.631269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.631269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.523792 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -145.519 Base-Backbone interact. energy: -0.001 local terms energy: -133.399945 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -460.094585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.094585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.161081 (E_RNA) where: Base-Base interactions energy: -342.842 where: short stacking energy: -127.811 Base-Backbone interact. energy: -0.022 local terms energy: -119.296731 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -580.129793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.129793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.770443 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.002 local terms energy: -161.433217 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -50.466 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -577.604060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.604060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869194 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.000 local terms energy: -162.766255 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -52.242 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: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -556.217673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.217673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.419596 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.004 local terms energy: -140.426774 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -50.984 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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -557.076488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.076488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.646890 (E_RNA) where: Base-Base interactions energy: -408.784 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.002 local terms energy: -148.860649 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.461 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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -545.512414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.512414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.753537 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.003 local terms energy: -140.406130 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -46.570 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -560.247169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.247169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560577 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.001 local terms energy: -157.117256 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -50.166 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: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -537.470304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.470304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.934847 (E_RNA) where: Base-Base interactions energy: -385.455 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.175 local terms energy: -152.304444 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -45.944 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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -542.545026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.545026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.967194 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.000 local terms energy: -142.443362 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -50.962 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: 435 Temperature: 1.300000 Total energy: -522.331583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.331583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.366480 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -145.972 Base-Backbone interact. energy: -0.159 local terms energy: -149.850640 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 1.035 (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: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -464.688337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.688337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.248303 (E_RNA) where: Base-Base interactions energy: -342.493 where: short stacking energy: -127.597 Base-Backbone interact. energy: -0.104 local terms energy: -126.651177 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -586.116864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.172798 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.001 local terms energy: -163.899100 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.643 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: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -585.572393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.265643 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.002 local terms energy: -172.326775 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -51.527 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: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -568.490448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.490448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.853253 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.014 local terms energy: -157.164893 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.592 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -563.387118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.387118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147197 (E_RNA) where: Base-Base interactions energy: -414.061 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.292 local terms energy: -149.793638 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.760 (S_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: 436 Temperature: 1.100000 Total energy: -547.402272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.402272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.998182 (E_RNA) where: Base-Base interactions energy: -399.356 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.004 local terms energy: -148.637981 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.596 (S_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: 436 Temperature: 1.150000 Total energy: -549.431176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.431176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.547303 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.152 local terms energy: -149.808237 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -49.670 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -546.302994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.827112 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.001 local terms energy: -137.418602 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -50.704 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: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -521.326521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.326521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.613104 (E_RNA) where: Base-Base interactions energy: -383.273 where: short stacking energy: -136.563 Base-Backbone interact. energy: -0.030 local terms energy: -138.310123 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -47.166 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: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -527.706712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.706712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.999539 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -142.505 Base-Backbone interact. energy: -0.067 local terms energy: -137.248624 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -449.372090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.372090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.402311 (E_RNA) where: Base-Base interactions energy: -333.879 where: short stacking energy: -121.627 Base-Backbone interact. energy: 1.026 local terms energy: -119.549087 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -578.028818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.028818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.135167 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.042 local terms energy: -154.754929 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.908 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: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -555.864309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.864309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.991160 (E_RNA) where: Base-Base interactions energy: -408.824 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.030 local terms energy: -147.136907 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -47.134 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: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -563.087192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.087192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.581815 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.002 local terms energy: -163.277169 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -47.897 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -564.648356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.648356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.975831 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.001 local terms energy: -152.618136 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.222 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: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -562.687418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.687418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.764634 (E_RNA) where: Base-Base interactions energy: -407.671 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.009 local terms energy: -155.084514 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -47.423 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -551.239605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.239605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.908471 (E_RNA) where: Base-Base interactions energy: -391.693 where: short stacking energy: -150.875 Base-Backbone interact. energy: 0.583 local terms energy: -160.798385 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -541.191706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.191706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.837977 (E_RNA) where: Base-Base interactions energy: -392.086 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.003 local terms energy: -149.749506 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.490 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: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -529.232163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.232163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.577877 (E_RNA) where: Base-Base interactions energy: -389.916 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.003 local terms energy: -139.659365 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -46.630 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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -522.452735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.452735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.042696 (E_RNA) where: Base-Base interactions energy: -380.210 where: short stacking energy: -141.739 Base-Backbone interact. energy: 0.139 local terms energy: -142.971898 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -44.639 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: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -429.109332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.109332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.830001 (E_RNA) where: Base-Base interactions energy: -322.410 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.687 local terms energy: -113.732474 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -574.191319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.191319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.370045 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.014 local terms energy: -162.472206 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -46.706 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -581.577483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.577483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.925501 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.001 local terms energy: -163.215613 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -51.342 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: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -576.700915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.700915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389061 (E_RNA) where: Base-Base interactions energy: -410.898 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.002 local terms energy: -166.489054 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.686 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: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -572.082897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.082897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.894714 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.001 local terms energy: -161.173262 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -568.640984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.640984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.846411 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.004 local terms energy: -163.318861 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -52.149 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -554.960314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.960314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.331938 (E_RNA) where: Base-Base interactions energy: -399.462 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.239 local terms energy: -155.631658 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.869 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: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -555.330174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.330174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.564265 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.002 local terms energy: -151.916584 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.018 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: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -541.200933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.200933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.922132 (E_RNA) where: Base-Base interactions energy: -386.290 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.001 local terms energy: -155.631035 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -50.301 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -524.148421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.148421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.353471 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.005 local terms energy: -127.529059 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -44.472 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: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -449.264099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.264099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.680931 (E_RNA) where: Base-Base interactions energy: -345.588 where: short stacking energy: -120.901 Base-Backbone interact. energy: -0.088 local terms energy: -107.005362 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -577.760069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.825421 (E_RNA) where: Base-Base interactions energy: -419.993 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.014 local terms energy: -157.819087 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -46.808 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: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -577.804725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.804725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.092971 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.292 local terms energy: -160.571960 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -51.439 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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -570.160005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.314446 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.001 local terms energy: -151.663503 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -559.544564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.544564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.726794 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.010 local terms energy: -152.440086 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -49.370 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: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -559.514068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.514068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.640152 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.123 local terms energy: -157.751379 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -51.042 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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -546.905450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.905450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.051477 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.002 local terms energy: -146.456077 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.709 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: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -541.818412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.818412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.079000 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.013 local terms energy: -149.395495 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -47.162 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: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -527.889511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.889511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.538197 (E_RNA) where: Base-Base interactions energy: -395.399 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.007 local terms energy: -133.132953 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -48.193 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -529.302021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.302021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.660761 (E_RNA) where: Base-Base interactions energy: -382.778 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.020 local terms energy: -146.958390 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -459.928681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.928681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.598920 (E_RNA) where: Base-Base interactions energy: -337.764 where: short stacking energy: -116.602 Base-Backbone interact. energy: -0.069 local terms energy: -122.766253 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -35.495 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: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -582.958526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.958526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.422990 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.001 local terms energy: -162.010164 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -51.805 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: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -572.109751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249629 (E_RNA) where: Base-Base interactions energy: -410.535 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.012 local terms energy: -162.498185 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -579.227307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683711 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.000 local terms energy: -169.159377 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -552.374722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.374722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.664544 (E_RNA) where: Base-Base interactions energy: -402.307 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.001 local terms energy: -150.356673 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -47.089 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: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -555.897373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.897373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.023648 (E_RNA) where: Base-Base interactions energy: -402.856 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.003 local terms energy: -153.164905 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -49.005 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: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -550.890090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.890090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.908893 (E_RNA) where: Base-Base interactions energy: -393.400 where: short stacking energy: -148.743 Base-Backbone interact. energy: -0.009 local terms energy: -157.499074 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -47.043 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: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -545.630027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.630027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.844884 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.003 local terms energy: -148.347028 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.056 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -534.934040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.934040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.373041 (E_RNA) where: Base-Base interactions energy: -390.578 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.002 local terms energy: -144.793627 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -50.995 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -529.592328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.592328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.161596 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.281 local terms energy: -137.940620 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -49.097 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: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -467.465700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.465700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.741545 (E_RNA) where: Base-Base interactions energy: -341.711 where: short stacking energy: -126.040 Base-Backbone interact. energy: -0.126 local terms energy: -126.904516 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -584.025707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265446 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.001 local terms energy: -160.615742 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.425 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: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -589.223573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518624 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.162 local terms energy: -169.877654 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -49.753 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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -566.219947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.219947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302194 (E_RNA) where: Base-Base interactions energy: -418.484 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.043 local terms energy: -148.888252 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -558.782635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.782635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.988624 (E_RNA) where: Base-Base interactions energy: -407.188 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.001 local terms energy: -151.799686 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -47.125 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: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -546.289738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.289738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.167222 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.003 local terms energy: -153.272014 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -538.365595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.365595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.878281 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.044 local terms energy: -148.374706 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -47.652 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -546.545343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.545343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086884 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.021 local terms energy: -152.657267 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -538.038044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.038044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.383809 (E_RNA) where: Base-Base interactions energy: -382.228 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.217 local terms energy: -155.939097 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -47.061 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: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -517.191473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.191473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.800216 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.001 local terms energy: -133.898209 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -414.106831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.106831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.984865 (E_RNA) where: Base-Base interactions energy: -314.328 where: short stacking energy: -119.389 Base-Backbone interact. energy: 6.325 local terms energy: -108.981427 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -586.493088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.493088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.752281 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.002 local terms energy: -160.917074 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -51.322 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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -578.548917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.548917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.110647 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.014 local terms energy: -162.317931 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.103 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: 442 Temperature: 1.000000 Total energy: -565.330547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.330547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473586 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.035 local terms energy: -147.947458 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.167 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: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -561.563584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.563584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.757729 (E_RNA) where: Base-Base interactions energy: -408.397 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.028 local terms energy: -153.333467 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -47.148 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -563.517386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.517386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.750675 (E_RNA) where: Base-Base interactions energy: -412.414 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.001 local terms energy: -151.336068 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.899 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: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -541.533196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.533196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.842723 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -149.686 Base-Backbone interact. energy: -0.077 local terms energy: -145.632508 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -49.993 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: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -544.792717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.792717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.122943 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.001 local terms energy: -151.914084 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -50.747 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -538.626808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.626808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.986781 (E_RNA) where: Base-Base interactions energy: -385.206 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.156 local terms energy: -153.624767 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.722 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: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -528.757904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.757904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.099364 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.001 local terms energy: -143.223313 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -492.096610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.096610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.528421 (E_RNA) where: Base-Base interactions energy: -361.391 where: short stacking energy: -131.499 Base-Backbone interact. energy: 0.548 local terms energy: -131.684747 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -41.323 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: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -585.670064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.778582 (E_RNA) where: Base-Base interactions energy: -419.174 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.003 local terms energy: -166.602119 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -51.954 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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -574.232673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.232673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378113 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.002 local terms energy: -164.756135 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -50.505 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: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -565.274261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.274261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398234 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.175 local terms energy: -151.679458 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -45.195 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: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -558.685457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143608 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.002 local terms energy: -158.978253 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -51.526 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: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -546.969610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.598740 (E_RNA) where: Base-Base interactions energy: -390.759 where: short stacking energy: -146.896 Base-Backbone interact. energy: -0.291 local terms energy: -156.548932 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -46.097 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -548.564222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.564222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.681843 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.006 local terms energy: -150.892632 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -47.135 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: 443 Temperature: 1.200000 Total energy: -539.262595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.262595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.903502 (E_RNA) where: Base-Base interactions energy: -397.256 where: short stacking energy: -148.452 Base-Backbone interact. energy: -0.002 local terms energy: -142.645858 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -46.351 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: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -531.212352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.212352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.531135 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.003 local terms energy: -153.590357 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.351 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: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -522.748426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.748426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.551954 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.002 local terms energy: -139.864846 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -494.180979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.180979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.739712 (E_RNA) where: Base-Base interactions energy: -365.682 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.070 local terms energy: -128.987044 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -45.124 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -585.363136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.363136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559631 (E_RNA) where: Base-Base interactions energy: -417.695 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.001 local terms energy: -167.864333 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -49.523 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -586.645384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.645384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736788 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.000 local terms energy: -163.154065 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -51.217 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -576.332724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.332724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.906470 (E_RNA) where: Base-Base interactions energy: -411.107 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.281 local terms energy: -165.517697 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -51.752 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: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -555.604956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.604956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941010 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.000 local terms energy: -153.557760 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.878 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -553.167253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.167253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.836554 (E_RNA) where: Base-Base interactions energy: -404.737 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.000 local terms energy: -149.099191 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -551.310310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.310310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.673664 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.022 local terms energy: -152.074566 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -46.313 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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -539.504443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.504443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.984246 (E_RNA) where: Base-Base interactions energy: -395.606 where: short stacking energy: -149.749 Base-Backbone interact. energy: 0.023 local terms energy: -144.401253 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -49.446 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: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -551.129859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.536151 (E_RNA) where: Base-Base interactions energy: -399.471 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.002 local terms energy: -152.062701 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -47.775 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: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -526.873265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.873265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.440532 (E_RNA) where: Base-Base interactions energy: -386.467 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.011 local terms energy: -140.962362 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -48.135 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: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -492.503841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.503841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.760514 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -134.312 Base-Backbone interact. energy: -0.632 local terms energy: -136.698205 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -579.760615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.760615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890952 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.000 local terms energy: -159.117418 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -578.847158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.847158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963433 (E_RNA) where: Base-Base interactions energy: -412.497 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.002 local terms energy: -166.464091 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.904 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -574.674083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.674083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.821873 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.003 local terms energy: -149.905960 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.227 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: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -565.826058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.826058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988407 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -155.898 Base-Backbone interact. energy: 0.180 local terms energy: -161.336829 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -51.052 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: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -550.190419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.190419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.452265 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.000 local terms energy: -148.138462 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.431 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -556.585697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.585697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.850337 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.124 local terms energy: -151.995771 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.418 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: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -526.371847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.371847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.092644 (E_RNA) where: Base-Base interactions energy: -388.035 where: short stacking energy: -143.121 Base-Backbone interact. energy: -0.291 local terms energy: -138.766149 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -44.497 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: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -537.788686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.788686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.384549 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.000 local terms energy: -147.350212 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -529.805544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.805544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.357384 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.003 local terms energy: -140.990127 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -46.504 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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -500.629716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.629716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.894572 (E_RNA) where: Base-Base interactions energy: -372.734 where: short stacking energy: -136.248 Base-Backbone interact. energy: 0.025 local terms energy: -128.185811 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -45.167 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: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -584.826918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.826918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.006336 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.002 local terms energy: -163.625063 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -51.436 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -575.590513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.739566 (E_RNA) where: Base-Base interactions energy: -410.169 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.047 local terms energy: -165.524214 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.371 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: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -563.903457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.903457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.546026 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.005 local terms energy: -163.699275 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -50.199 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -570.804568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.804568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.064500 (E_RNA) where: Base-Base interactions energy: -411.410 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.001 local terms energy: -159.653716 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -49.672 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: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -551.892601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.892601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.091412 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.004 local terms energy: -153.755187 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -48.440 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -557.464394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.464394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.637905 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.002 local terms energy: -151.336787 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.389 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: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -532.030558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.030558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.795555 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.001 local terms energy: -137.031287 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.765 (S_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: 446 Temperature: 1.250000 Total energy: -537.302864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.302864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.028879 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.585 local terms energy: -140.673522 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.726 (S_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: 446 Temperature: 1.300000 Total energy: -505.008682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.008682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.440594 (E_RNA) where: Base-Base interactions energy: -374.857 where: short stacking energy: -135.784 Base-Backbone interact. energy: -0.267 local terms energy: -130.316513 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -42.502 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: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -522.038695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.038695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.382382 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.011 local terms energy: -128.529224 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -48.181 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: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -583.399505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576438 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.001 local terms energy: -158.672492 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -51.182 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: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -573.849430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217875 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.588 local terms energy: -158.982935 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.233 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -576.794762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.794762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951585 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.157 local terms energy: -163.787311 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -47.780 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: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -567.193065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.193065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.875642 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.000 local terms energy: -157.140577 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -533.819039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.819039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.174933 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.008 local terms energy: -141.384327 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -45.807 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -547.414197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.414197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091399 (E_RNA) where: Base-Base interactions energy: -398.051 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.002 local terms energy: -150.037868 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -543.361242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.361242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.545610 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.083 local terms energy: -145.167612 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -46.501 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: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -529.751497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.491224 (E_RNA) where: Base-Base interactions energy: -377.325 where: short stacking energy: -144.329 Base-Backbone interact. energy: -0.053 local terms energy: -153.113207 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -47.280 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -501.111382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.111382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.160087 (E_RNA) where: Base-Base interactions energy: -366.887 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.333 local terms energy: -134.940354 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -525.884747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.884747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.573600 (E_RNA) where: Base-Base interactions energy: -389.703 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.001 local terms energy: -136.870283 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.972 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: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -581.449240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.449240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649006 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.001 local terms energy: -166.929669 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.584 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: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -580.976601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.976601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.187879 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.011 local terms energy: -167.068227 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -52.651 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: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -569.869234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.063752 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.041 local terms energy: -153.733429 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.380 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -566.630510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.630510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.720742 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.005 local terms energy: -150.050071 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -565.256801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.256801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.543160 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.002 local terms energy: -159.497970 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -49.043 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -538.404911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.404911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.739777 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.001 local terms energy: -147.627816 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -48.219 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: 448 Temperature: 1.200000 Total energy: -532.766040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.766040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.212812 (E_RNA) where: Base-Base interactions energy: -387.780 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.021 local terms energy: -145.411965 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -47.219 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: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -540.693440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.693440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.862882 (E_RNA) where: Base-Base interactions energy: -398.440 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.045 local terms energy: -142.377864 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -46.327 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: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -535.275532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.275532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795113 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.003 local terms energy: -146.891170 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.075 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: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -502.772116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.772116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.602796 (E_RNA) where: Base-Base interactions energy: -368.178 where: short stacking energy: -137.647 Base-Backbone interact. energy: -0.020 local terms energy: -135.404452 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -42.479 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: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -582.883462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.883462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.016722 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.001 local terms energy: -165.287627 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -51.593 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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -579.986344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.986344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.056081 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.001 local terms energy: -163.238063 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.100 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -576.041420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.041420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316857 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.021 local terms energy: -164.380352 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -51.167 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -562.787046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.787046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.863770 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.001 local terms energy: -167.541651 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -566.439669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.439669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.552529 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.589 local terms energy: -152.955913 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.541 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -525.081763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.081763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.318205 (E_RNA) where: Base-Base interactions energy: -385.437 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.014 local terms energy: -139.867002 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.830 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -528.687140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.687140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.589974 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -146.773 Base-Backbone interact. energy: -0.281 local terms energy: -145.292859 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -535.767840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.767840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.461344 (E_RNA) where: Base-Base interactions energy: -392.836 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.002 local terms energy: -143.623541 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.694 (S_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: 449 Temperature: 1.300000 Total energy: -529.022648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.022648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.298505 (E_RNA) where: Base-Base interactions energy: -388.974 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.005 local terms energy: -140.938573 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -485.425019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.425019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.228148 (E_RNA) where: Base-Base interactions energy: -362.234 where: short stacking energy: -138.325 Base-Backbone interact. energy: -0.035 local terms energy: -123.959580 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -582.750039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.750039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.066099 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.122 local terms energy: -157.789965 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -47.133 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: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -580.968629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.968629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005206 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -158.248 Base-Backbone interact. energy: 0.106 local terms energy: -165.178211 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -51.622 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: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -577.718357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.718357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933555 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.001 local terms energy: -164.906153 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.732 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: 450 Temperature: 1.050000 Total energy: -561.402292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.585195 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.002 local terms energy: -157.081652 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -566.971324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.220747 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.006 local terms energy: -160.815909 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -51.508 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: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -525.424345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.424345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.587407 (E_RNA) where: Base-Base interactions energy: -391.062 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.247 local terms energy: -134.278010 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -47.408 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: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -550.948860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.948860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.445058 (E_RNA) where: Base-Base interactions energy: -402.238 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.045 local terms energy: -149.161742 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -48.296 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: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -519.655252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.655252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.204073 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.013 local terms energy: -143.095682 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -47.207 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: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -510.588809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.588809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762846 (E_RNA) where: Base-Base interactions energy: -379.430 where: short stacking energy: -140.473 Base-Backbone interact. energy: -0.050 local terms energy: -131.283148 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -44.929 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: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -534.254661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.254661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.555563 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.002 local terms energy: -133.025329 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -583.664140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.664140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.855604 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.159 local terms energy: -164.697748 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.072 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: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -583.030627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.030627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.176727 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.157 local terms energy: -161.176608 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -50.640 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: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -575.052663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.052663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.429232 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -155.701 Base-Backbone interact. energy: 0.396 local terms energy: -167.229372 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -568.469822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.507494 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.002 local terms energy: -159.075082 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.855 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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -553.895587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.224052 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.004 local terms energy: -151.861668 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -540.688527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.688527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.946399 (E_RNA) where: Base-Base interactions energy: -392.784 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.013 local terms energy: -148.149386 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -46.831 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: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -523.981260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.981260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.418485 (E_RNA) where: Base-Base interactions energy: -391.788 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.130 local terms energy: -132.500472 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -47.771 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: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -521.274695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.274695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.703963 (E_RNA) where: Base-Base interactions energy: -382.185 where: short stacking energy: -144.916 Base-Backbone interact. energy: -0.162 local terms energy: -139.357025 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -46.125 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -515.951107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.951107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.330565 (E_RNA) where: Base-Base interactions energy: -382.243 where: short stacking energy: -139.137 Base-Backbone interact. energy: 0.056 local terms energy: -134.143103 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -44.693 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -516.926779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.926779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.674081 (E_RNA) where: Base-Base interactions energy: -377.267 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.009 local terms energy: -141.397857 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -587.042980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.042980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.261694 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.001 local terms energy: -158.519372 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.079 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: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -582.762237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.859824 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.001 local terms energy: -161.784280 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.701 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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -568.066142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.066142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.512814 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.003 local terms energy: -160.333087 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -565.101562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.101562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.509125 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.030 local terms energy: -160.338079 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -551.127724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.127724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.372997 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.002 local terms energy: -159.357014 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.276 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: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -542.929099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.929099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.548766 (E_RNA) where: Base-Base interactions energy: -386.900 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.002 local terms energy: -156.646552 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -51.781 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -530.266956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.561981 (E_RNA) where: Base-Base interactions energy: -396.257 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.005 local terms energy: -134.299834 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -46.075 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: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -512.549293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.549293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.136502 (E_RNA) where: Base-Base interactions energy: -372.479 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.438 local terms energy: -140.220188 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -43.494 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -520.670190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.670190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.956203 (E_RNA) where: Base-Base interactions energy: -379.689 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.581 local terms energy: -140.686530 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -46.411 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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -509.022487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.022487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.594794 (E_RNA) where: Base-Base interactions energy: -374.242 where: short stacking energy: -141.098 Base-Backbone interact. energy: -0.014 local terms energy: -135.339175 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -42.711 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: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -588.686439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.686439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797321 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -165.843863 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -52.325 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: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -577.556953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786801 (E_RNA) where: Base-Base interactions energy: -415.042 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.001 local terms energy: -162.744307 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -48.974 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: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -576.859374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983876 (E_RNA) where: Base-Base interactions energy: -407.365 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.166 local terms energy: -169.453077 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -49.894 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: 453 Temperature: 1.050000 Total energy: -563.219029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.219029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.510818 (E_RNA) where: Base-Base interactions energy: -402.866 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.011 local terms energy: -160.634746 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.442 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -542.477194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.477194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.646345 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.002 local terms energy: -150.614836 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -47.355 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: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -558.241198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.294416 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.001 local terms energy: -154.361314 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -525.832988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.832988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.161152 (E_RNA) where: Base-Base interactions energy: -376.652 where: short stacking energy: -141.545 Base-Backbone interact. energy: 0.375 local terms energy: -149.883451 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -47.139 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: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -526.002020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.002020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.401508 (E_RNA) where: Base-Base interactions energy: -388.563 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.043 local terms energy: -137.795447 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -47.959 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -520.408124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.408124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.664512 (E_RNA) where: Base-Base interactions energy: -384.913 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.310 local terms energy: -135.441297 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -45.634 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -514.329888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.329888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.891972 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -133.589 Base-Backbone interact. energy: -0.584 local terms energy: -139.767905 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -43.527 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -578.443791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.443791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.607095 (E_RNA) where: Base-Base interactions energy: -413.871 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.005 local terms energy: -164.730786 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.533 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: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -587.081256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.081256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246606 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.016 local terms energy: -163.202744 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.184 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -564.819792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.819792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.231455 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.042 local terms energy: -158.255098 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.586 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: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -573.744436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.744436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.407880 (E_RNA) where: Base-Base interactions energy: -409.547 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.001 local terms energy: -164.860272 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -558.487644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.487644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.547659 (E_RNA) where: Base-Base interactions energy: -405.599 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.000 local terms energy: -153.325201 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -539.792554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.792554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.766893 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.051 local terms energy: -143.638904 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.974 (S_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: 454 Temperature: 1.200000 Total energy: -533.984346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.984346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.759572 (E_RNA) where: Base-Base interactions energy: -391.058 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.007 local terms energy: -143.713758 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -540.133247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.133247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.381409 (E_RNA) where: Base-Base interactions energy: -395.993 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.022 local terms energy: -144.366169 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -46.510 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: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -514.379722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.379722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.268156 (E_RNA) where: Base-Base interactions energy: -382.983 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.001 local terms energy: -132.472414 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -489.429181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.429181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.516817 (E_RNA) where: Base-Base interactions energy: -370.720 where: short stacking energy: -138.093 Base-Backbone interact. energy: -0.357 local terms energy: -119.439250 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -40.048 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: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -591.830378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053998 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.003 local terms energy: -167.674371 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.475 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -573.319501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849480 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.575 local terms energy: -166.769933 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -577.600880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.600880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.752727 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.001 local terms energy: -160.497477 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.203 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: 455 Temperature: 1.050000 Total energy: -562.064619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.064619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.203386 (E_RNA) where: Base-Base interactions energy: -413.495 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.002 local terms energy: -148.784814 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -564.178442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614831 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.003 local terms energy: -160.832983 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -50.655 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -548.577992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.577992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.764050 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.290 local terms energy: -150.744193 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.982 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -549.135551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.135551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421247 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.001 local terms energy: -152.705019 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -550.734554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.734554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.844280 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.002 local terms energy: -151.205862 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -48.245 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: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -496.945820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.945820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.622886 (E_RNA) where: Base-Base interactions energy: -356.834 where: short stacking energy: -124.252 Base-Backbone interact. energy: -0.002 local terms energy: -141.503805 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -503.076648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.076648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.435758 (E_RNA) where: Base-Base interactions energy: -364.422 where: short stacking energy: -132.822 Base-Backbone interact. energy: -0.964 local terms energy: -138.049765 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -43.254 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: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -576.505548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.505548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.573173 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.001 local terms energy: -153.756094 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -577.404305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.404305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.891452 (E_RNA) where: Base-Base interactions energy: -420.570 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.005 local terms energy: -157.315659 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.543 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: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -566.163857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.466176 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.036 local terms energy: -151.065988 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.556 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: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -567.351505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.351505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226989 (E_RNA) where: Base-Base interactions energy: -411.213 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.043 local terms energy: -156.970173 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -543.233587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.233587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.631767 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -148.159 Base-Backbone interact. energy: -0.001 local terms energy: -148.270328 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -46.669 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: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -558.256828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.256828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.103477 (E_RNA) where: Base-Base interactions energy: -398.646 where: short stacking energy: -147.483 Base-Backbone interact. energy: -0.002 local terms energy: -160.455565 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -544.485411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.485411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.757909 (E_RNA) where: Base-Base interactions energy: -394.614 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.002 local terms energy: -150.141647 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -48.445 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: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -522.399203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.399203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.783369 (E_RNA) where: Base-Base interactions energy: -381.272 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.014 local terms energy: -141.496900 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -47.541 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -503.737870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.737870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.255576 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.002 local terms energy: -123.682891 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -494.321296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.321296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.284580 (E_RNA) where: Base-Base interactions energy: -356.592 where: short stacking energy: -135.554 Base-Backbone interact. energy: -0.197 local terms energy: -138.495734 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -583.198407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411493 (E_RNA) where: Base-Base interactions energy: -424.595 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.004 local terms energy: -158.813456 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.009 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: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -583.095391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.152852 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.000 local terms energy: -162.984014 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.975 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: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -571.965460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.244660 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.002 local terms energy: -157.472488 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -47.661 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: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -560.174831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.174831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.309788 (E_RNA) where: Base-Base interactions energy: -402.577 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.006 local terms energy: -157.726210 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -50.198 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -549.532787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.532787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868230 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -148.584 Base-Backbone interact. energy: -0.002 local terms energy: -150.295882 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -551.783815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.783815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839693 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.401 local terms energy: -150.854358 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.675 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: 457 Temperature: 1.200000 Total energy: -540.397053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.397053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.852067 (E_RNA) where: Base-Base interactions energy: -393.841 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.004 local terms energy: -147.007058 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -544.630713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.630713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.729116 (E_RNA) where: Base-Base interactions energy: -391.124 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.122 local terms energy: -153.482771 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.945 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: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -505.735207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.735207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.205385 (E_RNA) where: Base-Base interactions energy: -382.785 where: short stacking energy: -142.790 Base-Backbone interact. energy: -0.003 local terms energy: -123.417327 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -45.099 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: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -475.867344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.867344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.479594 (E_RNA) where: Base-Base interactions energy: -354.091 where: short stacking energy: -130.290 Base-Backbone interact. energy: 3.604 local terms energy: -125.992812 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -42.857 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: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -587.485985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.485985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.555692 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.001 local terms energy: -165.814245 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -52.393 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: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -583.370096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.370096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.513495 (E_RNA) where: Base-Base interactions energy: -418.410 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.002 local terms energy: -165.250199 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -563.396969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.396969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.664765 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.001 local terms energy: -155.280115 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.086 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: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -561.329982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.329982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.632190 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.003 local terms energy: -154.825960 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -51.661 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: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -561.128265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.128265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.660021 (E_RNA) where: Base-Base interactions energy: -404.014 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.001 local terms energy: -157.644621 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.578 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: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -551.700630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.700630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064958 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.002 local terms energy: -148.140002 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -541.856339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.856339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.958831 (E_RNA) where: Base-Base interactions energy: -388.495 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.001 local terms energy: -153.816856 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -543.237192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.237192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711360 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.003 local terms energy: -151.515490 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -46.058 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -513.869618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.869618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.480583 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.011 local terms energy: -132.683415 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -43.725 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -507.502521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.502521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.986295 (E_RNA) where: Base-Base interactions energy: -377.671 where: short stacking energy: -136.952 Base-Backbone interact. energy: 0.348 local terms energy: -130.662843 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -44.689 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: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -591.379228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.379228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.576003 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.004 local terms energy: -169.629330 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.760 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: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -578.489780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.489780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.701679 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.000 local terms energy: -162.842141 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.805 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -565.647987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.009468 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.002 local terms energy: -150.729894 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -567.136526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237045 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.041 local terms energy: -160.265851 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.016 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: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -552.582090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.582090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190534 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.007 local terms energy: -145.576884 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -553.610952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.610952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.690070 (E_RNA) where: Base-Base interactions energy: -407.221 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.005 local terms energy: -146.463619 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.352 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: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -545.748774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.748774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.080759 (E_RNA) where: Base-Base interactions energy: -393.543 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.001 local terms energy: -152.660778 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -539.759416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.759416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.652673 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.067 local terms energy: -143.151648 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -517.666545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.666545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.965952 (E_RNA) where: Base-Base interactions energy: -376.854 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.048 local terms energy: -141.064716 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -46.659 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: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -508.803776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.803776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.618454 (E_RNA) where: Base-Base interactions energy: -376.910 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.000 local terms energy: -132.707694 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -593.780434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.780434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978535 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.253 local terms energy: -178.136090 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -51.883 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: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -565.434987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.434987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.159996 (E_RNA) where: Base-Base interactions energy: -410.456 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.098 local terms energy: -155.606813 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -582.156533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.156533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.443438 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.001 local terms energy: -166.511040 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -52.353 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: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -559.276946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.684297 (E_RNA) where: Base-Base interactions energy: -406.994 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.022 local terms energy: -152.667977 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -47.714 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -550.836397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.836397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.578255 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.150 local terms energy: -150.818457 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -50.064 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: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -550.406337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.406337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436714 (E_RNA) where: Base-Base interactions energy: -400.345 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.001 local terms energy: -151.090510 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -544.078851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.078851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.423755 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.001 local terms energy: -138.946930 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -48.320 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: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -536.795237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.795237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.049997 (E_RNA) where: Base-Base interactions energy: -393.858 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.041 local terms energy: -143.150389 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -48.016 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -497.738767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.738767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.236459 (E_RNA) where: Base-Base interactions energy: -366.813 where: short stacking energy: -139.567 Base-Backbone interact. energy: -0.021 local terms energy: -131.402750 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -47.988 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: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -513.725617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.725617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.920227 (E_RNA) where: Base-Base interactions energy: -378.383 where: short stacking energy: -148.306 Base-Backbone interact. energy: -0.006 local terms energy: -136.531890 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 1.195 (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: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -588.275958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.275958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419296 (E_RNA) where: Base-Base interactions energy: -415.781 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.001 local terms energy: -173.121638 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -582.188116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.188116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.231713 (E_RNA) where: Base-Base interactions energy: -419.080 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.001 local terms energy: -163.151008 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.877 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: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -570.052008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.354581 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -149.379 Base-Backbone interact. energy: -0.001 local terms energy: -159.994866 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -49.934 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -556.989228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.989228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.318546 (E_RNA) where: Base-Base interactions energy: -412.110 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.283 local terms energy: -144.925791 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.586 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: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -553.096209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.526095 (E_RNA) where: Base-Base interactions energy: -407.078 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.001 local terms energy: -146.447608 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -545.645332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.645332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.138771 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.001 local terms energy: -146.855899 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -49.430 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -561.415210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.262873 (E_RNA) where: Base-Base interactions energy: -411.390 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.002 local terms energy: -150.870968 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -48.971 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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -532.672103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.672103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.527428 (E_RNA) where: Base-Base interactions energy: -394.624 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.126 local terms energy: -138.777445 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -519.906413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.906413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264880 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.047 local terms energy: -136.458186 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -496.081499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.081499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.358121 (E_RNA) where: Base-Base interactions energy: -369.229 where: short stacking energy: -136.836 Base-Backbone interact. energy: -0.491 local terms energy: -126.638611 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -42.413 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: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -587.210330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382532 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.002 local terms energy: -174.890664 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -580.711846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407750 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.239 local terms energy: -164.397408 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.739 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -570.482716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.482716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.748963 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -162.618 Base-Backbone interact. energy: 2.438 local terms energy: -156.609757 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -51.332 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: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -569.503325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.503325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.806977 (E_RNA) where: Base-Base interactions energy: -414.942 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.000 local terms energy: -154.864543 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -51.156 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: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -552.457198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.457198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.511696 (E_RNA) where: Base-Base interactions energy: -404.013 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.001 local terms energy: -148.497853 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.558 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: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -558.413438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.413438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.957028 (E_RNA) where: Base-Base interactions energy: -401.060 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.007 local terms energy: -157.890212 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.318 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: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -541.323620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.323620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.639770 (E_RNA) where: Base-Base interactions energy: -396.632 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.002 local terms energy: -145.006720 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -47.019 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: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -546.614489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.614489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.818544 (E_RNA) where: Base-Base interactions energy: -400.080 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.001 local terms energy: -146.737705 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.546 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: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -523.304135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.304135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.617928 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.021 local terms energy: -138.728431 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -47.460 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -513.921564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.921564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.273002 (E_RNA) where: Base-Base interactions energy: -385.559 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.004 local terms energy: -128.710160 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.793 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: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -586.111121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.111121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.142676 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.238 local terms energy: -166.011563 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -586.380254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.380254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911404 (E_RNA) where: Base-Base interactions energy: -419.881 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.157 local terms energy: -166.873252 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.896 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: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -570.022132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.022132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.237225 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.124 local terms energy: -160.657780 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -51.091 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -562.525217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.525217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194959 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.004 local terms energy: -151.799588 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.854 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: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -561.287871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.287871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.894227 (E_RNA) where: Base-Base interactions energy: -402.476 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.001 local terms energy: -159.417364 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -50.792 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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -551.163323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.163323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.319949 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.001 local terms energy: -154.720729 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -545.276353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.276353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.646309 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.215 local terms energy: -155.427063 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -50.318 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: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -544.282781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.282781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.921562 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.007 local terms energy: -138.961826 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.168 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -520.940511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.940511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.240014 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.041 local terms energy: -141.288112 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -48.353 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -511.977051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.977051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.262191 (E_RNA) where: Base-Base interactions energy: -384.433 where: short stacking energy: -143.643 Base-Backbone interact. energy: -0.001 local terms energy: -128.384319 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -583.438663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.438663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.851915 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.003 local terms energy: -169.118182 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.385 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: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -583.052024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.052024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285218 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.126 local terms energy: -155.315660 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -51.463 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: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -575.806134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.806134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.906237 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.003 local terms energy: -159.540378 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -50.521 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: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -562.413994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.413994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524085 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.003 local terms energy: -156.160598 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.346 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -554.767493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.767493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998156 (E_RNA) where: Base-Base interactions energy: -403.288 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.001 local terms energy: -152.542054 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -558.509231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.509231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.639469 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.006 local terms energy: -156.188667 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.074 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: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -538.554206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.554206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.938647 (E_RNA) where: Base-Base interactions energy: -400.336 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.008 local terms energy: -138.594800 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.150 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: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -529.929098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.929098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426449 (E_RNA) where: Base-Base interactions energy: -394.085 where: short stacking energy: -151.487 Base-Backbone interact. energy: -0.001 local terms energy: -139.770303 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -524.386506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.386506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.661728 (E_RNA) where: Base-Base interactions energy: -385.087 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.001 local terms energy: -139.573855 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.868 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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -518.049509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.049509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.767967 (E_RNA) where: Base-Base interactions energy: -376.981 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.007 local terms energy: -141.780046 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.522 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: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -589.162948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.162948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.280854 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.001 local terms energy: -165.621196 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -48.916 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: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -582.846623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.846623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142949 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.009 local terms energy: -166.955289 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -48.435 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -568.811090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.011662 (E_RNA) where: Base-Base interactions energy: -412.525 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.001 local terms energy: -156.486022 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -47.560 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: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -562.442480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.442480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.664836 (E_RNA) where: Base-Base interactions energy: -407.648 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.020 local terms energy: -154.997611 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -52.429 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -559.132821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.132821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.353636 (E_RNA) where: Base-Base interactions energy: -402.589 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.003 local terms energy: -156.762070 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.852 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: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -555.870543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.870543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.214626 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.001 local terms energy: -159.364589 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -50.609 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: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -548.198669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.198669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.476709 (E_RNA) where: Base-Base interactions energy: -398.583 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.007 local terms energy: -149.887698 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -49.821 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: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -536.052914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.052914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.545990 (E_RNA) where: Base-Base interactions energy: -397.588 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.165 local terms energy: -138.793189 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -47.350 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: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -522.976254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.976254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.429781 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.004 local terms energy: -126.785170 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -49.155 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: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -537.674615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.674615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.081863 (E_RNA) where: Base-Base interactions energy: -394.313 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.001 local terms energy: -143.767074 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -46.649 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: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -581.310111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448744 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.001 local terms energy: -155.855548 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.584 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: 466 Temperature: 0.950000 Total energy: -580.633326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.633326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724055 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.039 local terms energy: -167.924306 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.382 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -573.647796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.647796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.961835 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.001 local terms energy: -158.108606 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -51.323 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: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -570.266234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.266234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.428093 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.001 local terms energy: -166.581595 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -52.297 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: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -556.521414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.521414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.966145 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.003 local terms energy: -162.112702 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -51.886 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: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -544.886605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.886605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.632908 (E_RNA) where: Base-Base interactions energy: -390.361 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.157 local terms energy: -155.114816 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -536.709615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.709615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.189173 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.001 local terms energy: -143.298410 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -533.227819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.227819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896144 (E_RNA) where: Base-Base interactions energy: -390.653 where: short stacking energy: -149.346 Base-Backbone interact. energy: -0.000 local terms energy: -143.242245 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -516.264128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.264128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.515749 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -145.273 Base-Backbone interact. energy: -0.006 local terms energy: -125.806248 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -44.225 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: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -505.406839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.406839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.273222 (E_RNA) where: Base-Base interactions energy: -375.884 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.575 local terms energy: -129.813734 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -580.678040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.678040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.974940 (E_RNA) where: Base-Base interactions energy: -419.548 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.001 local terms energy: -161.426205 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -50.677 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: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -586.276372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.276372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486319 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.004 local terms energy: -165.145018 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -52.253 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -579.483042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780095 (E_RNA) where: Base-Base interactions energy: -410.762 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.123 local terms energy: -168.895349 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -52.135 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -563.653075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.653075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977384 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.042 local terms energy: -159.601187 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.545 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: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -564.129965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.576880 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.000 local terms energy: -158.973542 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.444 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: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -541.104847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.104847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621678 (E_RNA) where: Base-Base interactions energy: -393.433 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.001 local terms energy: -148.613286 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -552.639446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.639446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865604 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.000 local terms energy: -159.590105 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.381 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: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -531.571266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.571266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.226191 (E_RNA) where: Base-Base interactions energy: -384.142 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.001 local terms energy: -148.083474 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -513.225216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.225216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.678522 (E_RNA) where: Base-Base interactions energy: -362.567 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.019 local terms energy: -151.092389 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -47.345 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: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -520.450940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.450940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.674252 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.001 local terms energy: -137.039360 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -45.355 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: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -584.662878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.662878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.764293 (E_RNA) where: Base-Base interactions energy: -416.798 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.006 local terms energy: -167.959487 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -51.034 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: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -577.309553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.309553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418993 (E_RNA) where: Base-Base interactions energy: -417.069 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.239 local terms energy: -160.110869 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -51.802 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -572.760260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.760260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857975 (E_RNA) where: Base-Base interactions energy: -416.008 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.000 local terms energy: -156.850029 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.022 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: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -566.674167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.674167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.749070 (E_RNA) where: Base-Base interactions energy: -409.801 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.000 local terms energy: -156.947220 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.872 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: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -563.273158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.539408 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.577 local terms energy: -157.182799 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -48.520 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: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -552.511186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.511186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.716124 (E_RNA) where: Base-Base interactions energy: -402.342 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.001 local terms energy: -150.372810 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -50.119 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: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -538.483750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.483750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.108529 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.184 local terms energy: -135.969816 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -47.152 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: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -539.469944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.469944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.750699 (E_RNA) where: Base-Base interactions energy: -389.204 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.004 local terms energy: -150.542987 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.955 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: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -518.810895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.810895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.975146 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -150.479 Base-Backbone interact. energy: 0.385 local terms energy: -136.414027 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -504.384587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.384587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.641487 (E_RNA) where: Base-Base interactions energy: -376.002 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.260 local terms energy: -128.378699 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -42.943 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: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -581.748522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855793 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.000 local terms energy: -155.431456 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.465 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: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -586.565832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635525 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.002 local terms energy: -164.437030 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -50.465 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: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -562.350401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.350401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.971360 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.002 local terms energy: -156.336317 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.682 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: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -561.290311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.290311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420879 (E_RNA) where: Base-Base interactions energy: -407.328 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.001 local terms energy: -154.341423 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -554.262831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.262831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.426352 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.001 local terms energy: -154.257366 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -50.620 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: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -553.126656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.126656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.691442 (E_RNA) where: Base-Base interactions energy: -409.897 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.000 local terms energy: -143.793759 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.930 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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -530.859081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.859081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.445450 (E_RNA) where: Base-Base interactions energy: -380.452 where: short stacking energy: -142.179 Base-Backbone interact. energy: -0.001 local terms energy: -150.992384 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -539.951337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.951337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.547955 (E_RNA) where: Base-Base interactions energy: -381.942 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.177 local terms energy: -158.429030 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -538.830697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.830697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.253757 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.001 local terms energy: -144.412333 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.167 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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -509.148902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.148902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.349947 (E_RNA) where: Base-Base interactions energy: -371.999 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.048 local terms energy: -138.303195 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -587.406524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.406524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.557527 (E_RNA) where: Base-Base interactions energy: -415.029 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.002 local terms energy: -172.526445 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -50.695 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -580.753535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.753535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.936157 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.002 local terms energy: -165.858086 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.390 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: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -563.144535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.144535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.326942 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.159 local terms energy: -140.212274 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.390 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: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -559.675933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.675933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.918256 (E_RNA) where: Base-Base interactions energy: -412.340 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.002 local terms energy: -147.932583 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -561.248239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.248239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.605289 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.001 local terms energy: -155.889956 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.823 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: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -550.550711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.550711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.849289 (E_RNA) where: Base-Base interactions energy: -402.312 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.000 local terms energy: -148.537021 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -46.492 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: 470 Temperature: 1.200000 Total energy: -550.188941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.188941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.653843 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.001 local terms energy: -147.759551 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.034 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: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -532.551229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.551229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.655665 (E_RNA) where: Base-Base interactions energy: -386.283 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.570 local terms energy: -145.802251 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -48.658 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: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -528.091898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.091898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.473555 (E_RNA) where: Base-Base interactions energy: -384.093 where: short stacking energy: -139.921 Base-Backbone interact. energy: -0.009 local terms energy: -144.370991 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -48.000 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -509.377702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.377702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.764648 (E_RNA) where: Base-Base interactions energy: -363.139 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.120 local terms energy: -146.506025 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -50.043 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: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -584.860855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.860855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996164 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.004 local terms energy: -166.441123 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -48.834 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: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -559.126941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.126941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259939 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.050 local terms energy: -149.300580 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -45.891 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: 471 Temperature: 1.000000 Total energy: -581.030151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.030151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215690 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.001 local terms energy: -163.064826 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -50.744 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: 471 Temperature: 1.050000 Total energy: -566.340577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.340577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.746979 (E_RNA) where: Base-Base interactions energy: -409.616 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.004 local terms energy: -157.126639 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -51.172 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: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -565.553754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.553754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837387 (E_RNA) where: Base-Base interactions energy: -405.627 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.239 local terms energy: -159.971175 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -50.960 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: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -549.425338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.425338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.621383 (E_RNA) where: Base-Base interactions energy: -402.177 where: short stacking energy: -149.718 Base-Backbone interact. energy: -0.010 local terms energy: -147.434588 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -46.920 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: 471 Temperature: 1.200000 Total energy: -533.936818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.936818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.249298 (E_RNA) where: Base-Base interactions energy: -393.561 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.005 local terms energy: -140.683862 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -45.265 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: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -535.768305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.768305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.339560 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.007 local terms energy: -152.728584 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.693 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -502.850675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.850675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.345253 (E_RNA) where: Base-Base interactions energy: -373.908 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.003 local terms energy: -129.434617 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -44.377 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: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -505.315332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.315332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.193387 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.085 local terms energy: -135.873532 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -582.341115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.685426 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -157.618 Base-Backbone interact. energy: 0.103 local terms energy: -166.413342 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -48.508 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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -576.462069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.462069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.839634 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.005 local terms energy: -160.756204 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.214 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: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -569.589551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.589551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.837616 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.003 local terms energy: -160.852931 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -47.560 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: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -569.570206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.570206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825893 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.001 local terms energy: -163.828283 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -50.687 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: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -555.130646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.130646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.419867 (E_RNA) where: Base-Base interactions energy: -401.458 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.012 local terms energy: -153.949981 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.766 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: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -547.596201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884315 (E_RNA) where: Base-Base interactions energy: -392.897 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.020 local terms energy: -154.967241 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.836 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: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -543.971031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.269183 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.009 local terms energy: -146.296168 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -531.595490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.595490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.760250 (E_RNA) where: Base-Base interactions energy: -385.822 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.002 local terms energy: -145.935862 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.373 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: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -498.448767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.448767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.804419 (E_RNA) where: Base-Base interactions energy: -370.274 where: short stacking energy: -142.175 Base-Backbone interact. energy: -0.237 local terms energy: -128.293254 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -45.084 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -506.884996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.884996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.526560 (E_RNA) where: Base-Base interactions energy: -379.510 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.006 local terms energy: -128.010670 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -47.087 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: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -578.380178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.574606 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.126 local terms energy: -162.680819 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -50.029 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: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -583.498411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.498411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.065363 (E_RNA) where: Base-Base interactions energy: -421.025 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.282 local terms energy: -162.758432 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.094 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -570.162547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.162547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318359 (E_RNA) where: Base-Base interactions energy: -415.273 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.295 local terms energy: -154.749453 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -49.835 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: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -564.624850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.624850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.708790 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.790 local terms energy: -143.541834 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -48.033 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: 473 Temperature: 1.100000 Total energy: -561.099115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.383056 (E_RNA) where: Base-Base interactions energy: -403.664 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.001 local terms energy: -157.718709 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -50.273 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: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -552.996916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.996916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.258998 (E_RNA) where: Base-Base interactions energy: -402.965 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.012 local terms energy: -150.282082 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -47.217 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -536.826464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.826464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.239448 (E_RNA) where: Base-Base interactions energy: -397.205 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.002 local terms energy: -140.032947 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -46.360 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -545.304217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.304217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.757560 (E_RNA) where: Base-Base interactions energy: -396.426 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.003 local terms energy: -149.328663 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.736 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: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -508.345917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.345917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.862533 (E_RNA) where: Base-Base interactions energy: -381.207 where: short stacking energy: -141.116 Base-Backbone interact. energy: -0.019 local terms energy: -127.637276 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.517 (S_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: 473 Temperature: 1.350000 Total energy: -505.457694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.457694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.302330 (E_RNA) where: Base-Base interactions energy: -377.319 where: short stacking energy: -146.154 Base-Backbone interact. energy: -0.163 local terms energy: -128.821048 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.845 (S_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: 474 Temperature: 0.900000 Total energy: -589.030785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.238711 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.000 local terms energy: -168.434851 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.457 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: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -571.117033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.117033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586765 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.000 local terms energy: -154.094517 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -569.637624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.664312 (E_RNA) where: Base-Base interactions energy: -406.293 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.002 local terms energy: -163.368805 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.297 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: 474 Temperature: 1.050000 Total energy: -564.424377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.424377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.877586 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.001 local terms energy: -159.808533 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.536 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: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -559.835074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.835074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.110265 (E_RNA) where: Base-Base interactions energy: -400.749 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.164 local terms energy: -159.197359 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.017 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: 474 Temperature: 1.150000 Total energy: -555.235158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.235158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.699583 (E_RNA) where: Base-Base interactions energy: -399.333 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.001 local terms energy: -156.365831 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.314 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: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -534.507158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.507158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.885215 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -143.929 Base-Backbone interact. energy: -0.003 local terms energy: -143.914382 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -44.812 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: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -523.822859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.822859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.329549 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.005 local terms energy: -138.579853 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -48.964 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: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -519.861343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.861343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.350297 (E_RNA) where: Base-Base interactions energy: -371.687 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.154 local terms energy: -148.509338 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -47.813 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: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -502.899325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.899325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.318136 (E_RNA) where: Base-Base interactions energy: -366.095 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.010 local terms energy: -137.212934 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -43.622 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -584.389768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.389768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.666989 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.001 local terms energy: -170.147152 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -52.073 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: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -567.075469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.075469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123946 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.001 local terms energy: -156.104688 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -567.417764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.417764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525834 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.002 local terms energy: -155.077904 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -51.543 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: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -564.932499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.932499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.321929 (E_RNA) where: Base-Base interactions energy: -408.939 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.001 local terms energy: -156.381986 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -45.444 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: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -561.797212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.797212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058444 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.042 local terms energy: -156.933490 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.262 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: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -550.494000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.494000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.828120 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.010 local terms energy: -144.378945 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.517 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: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -554.467654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.467654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.093081 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.000 local terms energy: -159.235102 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -53.128 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -519.360243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.360243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.891061 (E_RNA) where: Base-Base interactions energy: -389.371 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.020 local terms energy: -130.500491 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -44.294 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: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -527.426868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.426868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.890654 (E_RNA) where: Base-Base interactions energy: -379.801 where: short stacking energy: -142.848 Base-Backbone interact. energy: -0.161 local terms energy: -147.928791 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.032 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -503.768552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.768552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.034680 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.367 local terms energy: -120.382425 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -45.503 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -591.001349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.001349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.209008 (E_RNA) where: Base-Base interactions energy: -419.320 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.002 local terms energy: -172.592411 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -579.011012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.011012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.365786 (E_RNA) where: Base-Base interactions energy: -412.878 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.032 local terms energy: -166.455585 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.357 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -580.130925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.130925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294402 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.002 local terms energy: -162.974988 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.969 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: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -567.895359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.895359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.170051 (E_RNA) where: Base-Base interactions energy: -407.440 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.044 local terms energy: -160.685955 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.842 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: 476 Temperature: 1.100000 Total energy: -558.791477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.791477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.010047 (E_RNA) where: Base-Base interactions energy: -405.044 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.003 local terms energy: -153.963296 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.499 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: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -550.480712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.679995 (E_RNA) where: Base-Base interactions energy: -404.706 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.002 local terms energy: -145.971908 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -47.769 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: 476 Temperature: 1.200000 Total energy: -532.871467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.871467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.407151 (E_RNA) where: Base-Base interactions energy: -381.830 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.015 local terms energy: -151.561480 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.385 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: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -542.617901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.024954 (E_RNA) where: Base-Base interactions energy: -386.693 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.001 local terms energy: -156.330744 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -51.193 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: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -506.763030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.763030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.143253 (E_RNA) where: Base-Base interactions energy: -379.185 where: short stacking energy: -137.620 Base-Backbone interact. energy: -0.029 local terms energy: -127.928557 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -43.802 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -518.599820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.599820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.466467 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -143.594 Base-Backbone interact. energy: 0.577 local terms energy: -143.385970 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -592.768285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.768285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.005681 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.000 local terms energy: -170.050363 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.480 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: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -578.888821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.888821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.215762 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.000 local terms energy: -169.990380 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.536 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: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -572.771942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189256 (E_RNA) where: Base-Base interactions energy: -409.728 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.165 local terms energy: -163.296148 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.534 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: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -559.945411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.945411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.175796 (E_RNA) where: Base-Base interactions energy: -400.058 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.286 local terms energy: -159.831396 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -51.442 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: 477 Temperature: 1.100000 Total energy: -558.332357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.332357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.556779 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.001 local terms energy: -151.920149 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.600 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: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -555.526392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.526392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.749199 (E_RNA) where: Base-Base interactions energy: -407.679 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.003 local terms energy: -148.066903 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.438 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: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -536.785059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.200918 (E_RNA) where: Base-Base interactions energy: -395.042 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.005 local terms energy: -142.154526 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -47.836 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: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -537.573383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.164593 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.002 local terms energy: -152.225098 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.591 (S_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: 477 Temperature: 1.300000 Total energy: -516.294164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.294164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.702055 (E_RNA) where: Base-Base interactions energy: -371.112 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.005 local terms energy: -145.585096 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -45.938 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: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -516.879231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.879231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.423409 (E_RNA) where: Base-Base interactions energy: -388.180 where: short stacking energy: -140.864 Base-Backbone interact. energy: -0.009 local terms energy: -129.235199 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -48.691 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: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -584.746510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.033495 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.004 local terms energy: -160.448314 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -51.727 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: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -572.299984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.299984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.414865 (E_RNA) where: Base-Base interactions energy: -421.688 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.044 local terms energy: -150.682837 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -50.815 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: 478 Temperature: 1.000000 Total energy: -560.988832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.988832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.612889 (E_RNA) where: Base-Base interactions energy: -408.544 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.587 local terms energy: -152.481310 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -563.428789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.428789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.055190 (E_RNA) where: Base-Base interactions energy: -398.711 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.000 local terms energy: -165.535130 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -562.289721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.289721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.515641 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.002 local terms energy: -156.351298 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.888 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: 478 Temperature: 1.150000 Total energy: -545.234160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.234160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.503189 (E_RNA) where: Base-Base interactions energy: -401.502 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.000 local terms energy: -144.000340 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -51.515 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: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -543.154325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.154325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.417167 (E_RNA) where: Base-Base interactions energy: -382.060 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.000 local terms energy: -161.356847 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -50.639 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: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -531.301470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.301470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.708727 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.003 local terms energy: -138.420311 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -46.580 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: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -517.124351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.124351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.662252 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -135.776 Base-Backbone interact. energy: -0.006 local terms energy: -146.565091 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.538 (S_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: 478 Temperature: 1.350000 Total energy: -503.492389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.492389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.446617 (E_RNA) where: Base-Base interactions energy: -378.589 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.043 local terms energy: -126.257335 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -584.395186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.395186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.823548 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.587 local terms energy: -165.039539 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -51.249 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: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -573.938836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.938836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.186294 (E_RNA) where: Base-Base interactions energy: -415.070 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.001 local terms energy: -159.115943 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -51.546 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -561.681148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.681148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.855801 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.001 local terms energy: -149.011782 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -48.782 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -565.366430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.366430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.711142 (E_RNA) where: Base-Base interactions energy: -408.596 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.009 local terms energy: -157.106007 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.605 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: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -560.393875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.393875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.740330 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.008 local terms energy: -152.926571 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -549.876113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.876113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.081956 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.002 local terms energy: -148.827893 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -533.095581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.095581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000134 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.001 local terms energy: -143.303627 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -530.283223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.937448 (E_RNA) where: Base-Base interactions energy: -388.690 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.735 local terms energy: -141.512718 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.654 (S_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: 479 Temperature: 1.300000 Total energy: -522.609401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.609401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.902754 (E_RNA) where: Base-Base interactions energy: -375.359 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.030 local terms energy: -147.514169 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -46.454 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: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -516.835819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.835819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.532030 (E_RNA) where: Base-Base interactions energy: -381.829 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.239 local terms energy: -135.965489 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -583.313064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.511895 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.238 local terms energy: -164.960213 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.836 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: 480 Temperature: 0.950000 Total energy: -586.501552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.501552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603130 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.001 local terms energy: -169.889566 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -52.272 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -574.652239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.652239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.185672 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.001 local terms energy: -155.917832 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.692 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: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -553.540840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.540840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011052 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.000 local terms energy: -150.692029 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -47.946 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: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -558.481259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.481259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.699109 (E_RNA) where: Base-Base interactions energy: -401.475 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.001 local terms energy: -157.223272 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.703 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: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -557.635090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.635090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.988109 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.005 local terms energy: -158.638881 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -541.564978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.564978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835536 (E_RNA) where: Base-Base interactions energy: -403.626 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.013 local terms energy: -138.196898 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -47.320 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -523.757652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.757652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.193064 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.004 local terms energy: -135.416374 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -46.054 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: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -524.622696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.622696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.136334 (E_RNA) where: Base-Base interactions energy: -389.972 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.002 local terms energy: -135.162767 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.897 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -528.865265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.865265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.540583 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.522 local terms energy: -134.795085 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -584.837360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.907985 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.000 local terms energy: -166.241737 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -47.852 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -577.467373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.467373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.740242 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.005 local terms energy: -160.940855 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.336 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: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -577.156744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.156744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.501892 (E_RNA) where: Base-Base interactions energy: -412.577 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.041 local terms energy: -164.883653 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -50.517 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: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -571.059260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370222 (E_RNA) where: Base-Base interactions energy: -405.662 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.003 local terms energy: -165.705521 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -53.170 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: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -548.614212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.614212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.798685 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.002 local terms energy: -149.206706 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.229 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: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -535.048741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.048741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.952809 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.004 local terms energy: -143.510547 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -559.339519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.339519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.814590 (E_RNA) where: Base-Base interactions energy: -401.893 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.021 local terms energy: -158.061624 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -528.065077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.065077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.996123 (E_RNA) where: Base-Base interactions energy: -393.448 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.006 local terms energy: -135.542706 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -529.915592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.915592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.154501 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.047 local terms energy: -131.605739 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -49.670 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: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -515.563654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.563654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.238044 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -140.463 Base-Backbone interact. energy: -0.019 local terms energy: -142.051147 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -583.956825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.956825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390453 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.041 local terms energy: -170.691197 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.765 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: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -572.581239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.581239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.639829 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.005 local terms energy: -156.586544 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -51.676 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -575.121354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.460547 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.004 local terms energy: -159.741113 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -52.312 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: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -573.097547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.097547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.259742 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.002 local terms energy: -166.589832 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -51.620 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: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -545.715196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.715196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.268298 (E_RNA) where: Base-Base interactions energy: -393.420 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.006 local terms energy: -152.842495 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -46.602 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: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -540.438798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.438798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.743802 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.002 local terms energy: -138.668353 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -45.402 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: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -534.819315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.819315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.096359 (E_RNA) where: Base-Base interactions energy: -393.451 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.001 local terms energy: -141.930885 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -537.778799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.778799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923046 (E_RNA) where: Base-Base interactions energy: -384.218 where: short stacking energy: -144.720 Base-Backbone interact. energy: -0.037 local terms energy: -153.840467 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -534.815377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.815377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.552285 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -151.053 Base-Backbone interact. energy: 0.984 local terms energy: -142.970044 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -517.327100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.327100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.026062 (E_RNA) where: Base-Base interactions energy: -388.558 where: short stacking energy: -147.652 Base-Backbone interact. energy: -0.042 local terms energy: -129.426160 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -47.903 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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -582.201699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.201699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274335 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.001 local terms energy: -161.853912 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.127 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: 483 Temperature: 0.950000 Total energy: -580.265931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.265931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743797 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.156 local terms energy: -168.098339 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.987 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: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -569.069911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.559944 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.301 local terms energy: -165.702227 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -49.668 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: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -584.028988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.028988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178598 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.000 local terms energy: -168.559605 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -51.419 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: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -551.953678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.953678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.573173 (E_RNA) where: Base-Base interactions energy: -396.880 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.001 local terms energy: -155.692629 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.546 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: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -552.393902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.393902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.634583 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.002 local terms energy: -151.543155 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -51.436 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: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -541.525713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.525713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.738528 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.001 local terms energy: -139.076568 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -47.181 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: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -533.257747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.257747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.097752 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.003 local terms energy: -150.809896 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.840 (S_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: 483 Temperature: 1.300000 Total energy: -534.887808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.887808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.126391 (E_RNA) where: Base-Base interactions energy: -388.692 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.128 local terms energy: -146.306539 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -46.514 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -515.692136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.692136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.062433 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -144.128 Base-Backbone interact. energy: -0.292 local terms energy: -137.364979 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -48.711 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: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -579.708576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220141 (E_RNA) where: Base-Base interactions energy: -414.400 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.127 local terms energy: -165.693219 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -52.935 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: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -573.356302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.356302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786237 (E_RNA) where: Base-Base interactions energy: -411.504 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.004 local terms energy: -162.278411 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.430 (S_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: 484 Temperature: 1.000000 Total energy: -575.600573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.600573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.756367 (E_RNA) where: Base-Base interactions energy: -415.888 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.043 local terms energy: -159.824785 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -51.018 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: 484 Temperature: 1.050000 Total energy: -563.888379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.888379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.258724 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.054 local terms energy: -157.990349 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -48.991 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: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -545.282298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.282298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.442349 (E_RNA) where: Base-Base interactions energy: -397.091 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.044 local terms energy: -148.306522 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -48.009 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: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -559.795648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.795648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.834978 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.001 local terms energy: -146.981606 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -47.034 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: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -544.826035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.826035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.367353 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -145.624 Base-Backbone interact. energy: -0.004 local terms energy: -148.841393 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -48.718 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -540.327337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.327337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.812564 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.126 local terms energy: -145.508562 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -50.001 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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -543.358453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.764745 (E_RNA) where: Base-Base interactions energy: -398.096 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.001 local terms energy: -146.030055 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -527.757213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.757213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.251006 (E_RNA) where: Base-Base interactions energy: -388.765 where: short stacking energy: -146.984 Base-Backbone interact. energy: -0.047 local terms energy: -139.439302 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -579.701749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.701749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.086724 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.001 local terms energy: -156.064486 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -582.516088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.516088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.936912 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.000 local terms energy: -163.016807 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -52.283 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: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -571.479096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.689091 (E_RNA) where: Base-Base interactions energy: -413.401 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.001 local terms energy: -158.521101 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -555.131165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.131165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.377762 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.011 local terms energy: -159.284916 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.448 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: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -553.409142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.409142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.701663 (E_RNA) where: Base-Base interactions energy: -406.551 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.001 local terms energy: -147.149526 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -48.575 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -548.602509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.602509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.955153 (E_RNA) where: Base-Base interactions energy: -392.751 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.000 local terms energy: -156.203552 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.578 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: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -535.126227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.126227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.998466 (E_RNA) where: Base-Base interactions energy: -386.617 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.002 local terms energy: -149.380132 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -536.010299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.010299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.670366 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -148.300 Base-Backbone interact. energy: -0.001 local terms energy: -149.015335 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -522.757241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.757241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.036443 (E_RNA) where: Base-Base interactions energy: -370.872 where: short stacking energy: -142.582 Base-Backbone interact. energy: -0.002 local terms energy: -152.485369 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -518.532780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.532780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.081512 (E_RNA) where: Base-Base interactions energy: -378.412 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.001 local terms energy: -140.668600 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -46.026 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: 486 Temperature: 0.900000 Total energy: -582.612096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.797335 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.002 local terms energy: -160.017588 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.894 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: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -571.507363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.507363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.683675 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.010 local terms energy: -159.455983 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -567.742056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.406519 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.167 local terms energy: -164.219936 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -559.202258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.202258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.395946 (E_RNA) where: Base-Base interactions energy: -412.161 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.316 local terms energy: -146.918658 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -46.800 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: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -560.770623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.770623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.135382 (E_RNA) where: Base-Base interactions energy: -409.645 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.157 local terms energy: -151.333560 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -49.066 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: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -540.870267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.870267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.050677 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.010 local terms energy: -141.745303 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -48.075 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -541.428143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.428143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.572076 (E_RNA) where: Base-Base interactions energy: -391.953 where: short stacking energy: -143.845 Base-Backbone interact. energy: -0.165 local terms energy: -149.454050 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -48.972 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: 486 Temperature: 1.250000 Total energy: -531.087681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.087681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.321634 (E_RNA) where: Base-Base interactions energy: -387.511 where: short stacking energy: -144.419 Base-Backbone interact. energy: 0.971 local terms energy: -144.780750 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -51.128 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: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -540.385314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.385314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.612319 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -151.977 Base-Backbone interact. energy: 0.165 local terms energy: -141.246825 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -45.468 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: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -532.071669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.071669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.233113 (E_RNA) where: Base-Base interactions energy: -392.078 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.014 local terms energy: -140.141622 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -49.239 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: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -578.659640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.659640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.747763 (E_RNA) where: Base-Base interactions energy: -422.800 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.042 local terms energy: -155.905668 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -46.908 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -574.120002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.120002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.149363 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.008 local terms energy: -162.863335 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -49.746 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: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -578.865656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.865656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.132364 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.001 local terms energy: -164.715288 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.164 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: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -564.195657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.195657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527855 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.077 local terms energy: -157.227072 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.769 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: 487 Temperature: 1.100000 Total energy: -545.980921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.221421 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.001 local terms energy: -145.226867 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -47.566 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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -546.604881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.604881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.864522 (E_RNA) where: Base-Base interactions energy: -397.130 where: short stacking energy: -153.347 Base-Backbone interact. energy: -0.001 local terms energy: -149.733006 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -48.265 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: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -542.235443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.235443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.300464 (E_RNA) where: Base-Base interactions energy: -397.864 where: short stacking energy: -147.467 Base-Backbone interact. energy: -0.294 local terms energy: -146.326938 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -530.536915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.536915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.164464 (E_RNA) where: Base-Base interactions energy: -395.875 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.126 local terms energy: -135.163529 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -50.002 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: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -520.039881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.039881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.736747 (E_RNA) where: Base-Base interactions energy: -378.345 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.014 local terms energy: -142.377356 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -50.304 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: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -541.223881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.223881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.828805 (E_RNA) where: Base-Base interactions energy: -389.563 where: short stacking energy: -151.366 Base-Backbone interact. energy: 0.038 local terms energy: -153.496941 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -578.756667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.756667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419953 (E_RNA) where: Base-Base interactions energy: -417.722 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.002 local terms energy: -161.695560 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -574.228244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.228244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.474085 (E_RNA) where: Base-Base interactions energy: -411.814 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.016 local terms energy: -162.644063 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.184 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: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -570.364136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.364136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.054842 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.005 local terms energy: -164.044284 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -51.314 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: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -565.436533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.436533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.766763 (E_RNA) where: Base-Base interactions energy: -410.384 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.001 local terms energy: -155.382424 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -47.742 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -558.359651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.359651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.760876 (E_RNA) where: Base-Base interactions energy: -409.123 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.002 local terms energy: -149.636035 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.651 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -554.985378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.985378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.213098 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.001 local terms energy: -151.046380 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -50.255 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: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -538.604251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.604251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.128409 (E_RNA) where: Base-Base interactions energy: -392.286 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.001 local terms energy: -146.842144 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.115 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: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -539.086224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.086224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.879575 (E_RNA) where: Base-Base interactions energy: -393.784 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.057 local terms energy: -146.038411 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -536.389169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.389169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.732315 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.037 local terms energy: -144.061254 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -521.261526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.261526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.807492 (E_RNA) where: Base-Base interactions energy: -383.798 where: short stacking energy: -143.113 Base-Backbone interact. energy: -0.001 local terms energy: -138.008589 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.181 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: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -591.895836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.943452 (E_RNA) where: Base-Base interactions energy: -423.498 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.003 local terms energy: -168.441730 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.232 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -577.763586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.763586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814908 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.003 local terms energy: -151.968948 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.901 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: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -568.814967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.979111 (E_RNA) where: Base-Base interactions energy: -404.518 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.001 local terms energy: -164.460102 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.430 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: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -567.784236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.784236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.912237 (E_RNA) where: Base-Base interactions energy: -415.797 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.001 local terms energy: -152.113320 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.633 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: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -569.224131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.530287 (E_RNA) where: Base-Base interactions energy: -416.895 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.000 local terms energy: -152.634991 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -48.261 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: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -548.031350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.031350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.216970 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.003 local terms energy: -155.072434 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.777 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: 489 Temperature: 1.200000 Total energy: -558.635892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.635892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.695206 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.001 local terms energy: -150.788279 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.776 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: 489 Temperature: 1.250000 Total energy: -532.025118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.025118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709538 (E_RNA) where: Base-Base interactions energy: -395.975 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.002 local terms energy: -136.733182 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.684 (S_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: 489 Temperature: 1.300000 Total energy: -533.392891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.392891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.704885 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -150.027 Base-Backbone interact. energy: -0.006 local terms energy: -134.357129 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -48.276 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: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -533.358690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.358690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.725884 (E_RNA) where: Base-Base interactions energy: -382.435 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.289 local terms energy: -151.001551 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.614 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: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -586.744090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.744090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.952018 (E_RNA) where: Base-Base interactions energy: -423.057 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.006 local terms energy: -163.888441 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -50.750 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: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -572.929965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.929965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189218 (E_RNA) where: Base-Base interactions energy: -411.058 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.004 local terms energy: -162.127108 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.330 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: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -562.522677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.522677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.847825 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.001 local terms energy: -162.137731 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -47.227 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: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -559.471558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.471558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691358 (E_RNA) where: Base-Base interactions energy: -400.564 where: short stacking energy: -153.836 Base-Backbone interact. energy: -0.001 local terms energy: -159.126074 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -47.867 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: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -565.196445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.196445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533028 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.079 local terms energy: -157.716747 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -49.184 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: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -555.529980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.674966 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.002 local terms energy: -144.019902 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -50.074 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: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -547.672286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.672286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.781359 (E_RNA) where: Base-Base interactions energy: -406.055 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.309 local terms energy: -141.417097 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -46.541 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: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -533.572424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.572424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.178017 (E_RNA) where: Base-Base interactions energy: -396.791 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.003 local terms energy: -137.383814 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -48.745 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: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -529.466692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.466692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.068167 (E_RNA) where: Base-Base interactions energy: -386.072 where: short stacking energy: -148.355 Base-Backbone interact. energy: -0.243 local terms energy: -143.752622 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -45.665 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: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -521.127155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.127155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.459236 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -146.589 Base-Backbone interact. energy: 0.227 local terms energy: -133.844637 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -47.529 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: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -586.070854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377769 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.000 local terms energy: -173.480393 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -50.407 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: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -571.644790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.644790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886374 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.002 local terms energy: -161.873705 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.058 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: 491 Temperature: 1.000000 Total energy: -565.255506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482820 (E_RNA) where: Base-Base interactions energy: -413.450 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.002 local terms energy: -152.030274 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -47.959 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -562.409058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.409058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.667997 (E_RNA) where: Base-Base interactions energy: -409.542 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.001 local terms energy: -153.124954 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -48.526 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: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -552.721482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.721482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.946659 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.001 local terms energy: -144.977982 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -47.248 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: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -554.023639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.023639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222179 (E_RNA) where: Base-Base interactions energy: -397.831 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.001 local terms energy: -156.531514 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -554.995195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.995195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.516835 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.001 local terms energy: -154.739653 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -49.793 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: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -523.486967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.486967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.857808 (E_RNA) where: Base-Base interactions energy: -375.689 where: short stacking energy: -144.489 Base-Backbone interact. energy: -0.001 local terms energy: -148.168766 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.250 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: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -515.222466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.222466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.023383 (E_RNA) where: Base-Base interactions energy: -387.395 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.003 local terms energy: -128.624596 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -510.642111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.642111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.722629 (E_RNA) where: Base-Base interactions energy: -363.348 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.001 local terms energy: -148.373406 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -590.029116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.029116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.221886 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.122 local terms energy: -167.371607 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -51.922 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: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -574.678459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.678459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.802915 (E_RNA) where: Base-Base interactions energy: -414.742 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.001 local terms energy: -160.059927 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.700 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: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -574.613827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.613827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.311333 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.002 local terms energy: -159.219193 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.698 (S_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: 492 Temperature: 1.050000 Total energy: -564.986741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.229457 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.000 local terms energy: -160.432708 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.862 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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -558.677077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.677077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883079 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.001 local terms energy: -154.682960 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.890 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: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -543.722103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.722103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.850489 (E_RNA) where: Base-Base interactions energy: -405.284 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.002 local terms energy: -138.564236 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -49.161 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: 492 Temperature: 1.200000 Total energy: -521.862738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.862738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.556043 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -137.803 Base-Backbone interact. energy: -0.186 local terms energy: -139.816288 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -47.129 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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -530.987129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.987129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.465938 (E_RNA) where: Base-Base interactions energy: -371.861 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.010 local terms energy: -159.595225 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.703 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: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -517.890148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.890148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.937876 (E_RNA) where: Base-Base interactions energy: -381.081 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.157 local terms energy: -136.700390 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -47.649 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: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -526.446561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.446561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.298549 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.030 local terms energy: -133.104065 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -585.272991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.272991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.402846 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -171.331778 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -51.531 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: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -578.671607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.671607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.970895 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.001 local terms energy: -163.816231 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -51.222 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: 493 Temperature: 1.000000 Total energy: -568.516938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.516938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.938177 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.001 local terms energy: -153.504076 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -47.770 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: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -563.298557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.601582 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.002 local terms energy: -153.365342 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.635 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: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -556.809494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.932226 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.001 local terms energy: -152.167603 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.067 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: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -536.280250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.280250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.640522 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.008 local terms energy: -147.450657 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.783 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: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -539.310160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.310160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.577925 (E_RNA) where: Base-Base interactions energy: -408.114 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.453 local terms energy: -131.011025 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -47.073 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: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -523.633912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.633912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.229991 (E_RNA) where: Base-Base interactions energy: -388.343 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.003 local terms energy: -135.884768 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. 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: -533.520168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.520168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009619 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.001 local terms energy: -146.621503 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -48.163 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: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -529.432118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.432118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.983870 (E_RNA) where: Base-Base interactions energy: -386.225 where: short stacking energy: -149.313 Base-Backbone interact. energy: 0.494 local terms energy: -144.253495 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -49.406 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: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -585.663337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.663337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.895837 (E_RNA) where: Base-Base interactions energy: -420.804 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.000 local terms energy: -165.091358 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -51.699 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: 494 Temperature: 0.950000 Total energy: -577.173215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.173215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.629107 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.001 local terms energy: -165.581733 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.602 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: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -552.970978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.970978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237578 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.005 local terms energy: -161.589229 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -49.322 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: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -563.418290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.418290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.580826 (E_RNA) where: Base-Base interactions energy: -410.513 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.000 local terms energy: -153.067388 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -50.626 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: 494 Temperature: 1.100000 Total energy: -544.421987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.421987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914560 (E_RNA) where: Base-Base interactions energy: -394.022 where: short stacking energy: -148.230 Base-Backbone interact. energy: 1.441 local terms energy: -152.451539 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -533.584584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.584584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.950149 (E_RNA) where: Base-Base interactions energy: -391.782 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.123 local terms energy: -142.044483 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -47.508 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: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -537.070450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.070450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.833152 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.003 local terms energy: -139.497418 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -545.501391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.501391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.000520 (E_RNA) where: Base-Base interactions energy: -398.055 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.027 local terms energy: -147.918080 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -51.035 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: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -544.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.790460 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.002 local terms energy: -136.641169 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.491 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -519.934966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.934966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.100519 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -137.476 Base-Backbone interact. energy: -0.021 local terms energy: -139.182551 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -580.860895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.860895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937274 (E_RNA) where: Base-Base interactions energy: -419.834 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.001 local terms energy: -161.101973 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -50.679 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: 495 Temperature: 0.950000 Total energy: -581.678603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.678603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991927 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.003 local terms energy: -171.153503 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -50.665 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: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -564.947105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.297452 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.011 local terms energy: -148.143086 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -47.585 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: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -554.346328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.346328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.650275 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.042 local terms energy: -149.763191 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -551.422139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.422139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.131346 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.220 local terms energy: -156.140320 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -49.995 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: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -552.735270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.735270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.852981 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.001 local terms energy: -141.024077 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -50.109 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: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -543.777707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.777707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.251681 (E_RNA) where: Base-Base interactions energy: -407.710 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.159 local terms energy: -136.382727 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -50.655 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: 495 Temperature: 1.250000 Total energy: -546.069600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.069600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.403839 (E_RNA) where: Base-Base interactions energy: -397.164 where: short stacking energy: -147.527 Base-Backbone interact. energy: -0.004 local terms energy: -149.235272 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.868 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: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -548.249460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.249460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597924 (E_RNA) where: Base-Base interactions energy: -398.021 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.002 local terms energy: -150.575210 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -48.990 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: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -511.456580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.456580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.135518 (E_RNA) where: Base-Base interactions energy: -379.024 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.251 local terms energy: -133.158207 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -588.305944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.305944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.576872 (E_RNA) where: Base-Base interactions energy: -417.928 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.000 local terms energy: -170.648405 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -49.514 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: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -592.080974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.080974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.344246 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.239 local terms energy: -166.748667 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -48.849 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: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -560.333006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.333006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.477832 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.001 local terms energy: -158.350355 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -559.567777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.005372 (E_RNA) where: Base-Base interactions energy: -404.475 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.005 local terms energy: -155.906794 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -551.999619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.999619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.349747 (E_RNA) where: Base-Base interactions energy: -400.031 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.001 local terms energy: -152.318188 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.707 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: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -551.087948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.087948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.139115 (E_RNA) where: Base-Base interactions energy: -406.732 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.002 local terms energy: -144.404434 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -49.299 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: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -545.175318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.175318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.598198 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.002 local terms energy: -141.355335 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.999 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: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -533.302665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.788201 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.018 local terms energy: -143.012559 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -49.759 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: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -528.421751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.421751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.711314 (E_RNA) where: Base-Base interactions energy: -382.219 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.001 local terms energy: -146.491504 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.086 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: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -510.110867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.110867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.353315 (E_RNA) where: Base-Base interactions energy: -380.163 where: short stacking energy: -142.391 Base-Backbone interact. energy: -0.003 local terms energy: -132.344449 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -592.663033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.663033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846884 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.000 local terms energy: -168.132132 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.178 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -581.735157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154892 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.001 local terms energy: -165.144610 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -52.946 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: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -551.883611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.883611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414241 (E_RNA) where: Base-Base interactions energy: -400.455 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.003 local terms energy: -152.216430 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -564.947003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.575368 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.000 local terms energy: -163.110871 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.080 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: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -553.472272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.472272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.757199 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.000 local terms energy: -162.415898 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -51.246 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: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -548.517939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.517939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.718578 (E_RNA) where: Base-Base interactions energy: -396.438 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.003 local terms energy: -152.276912 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -49.991 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: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -541.199652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.199652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.511676 (E_RNA) where: Base-Base interactions energy: -400.001 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.825 local terms energy: -140.686155 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.398 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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -514.007159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.007159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.338047 (E_RNA) where: Base-Base interactions energy: -386.268 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.002 local terms energy: -128.067161 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -45.842 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: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -515.597325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.597325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.056279 (E_RNA) where: Base-Base interactions energy: -375.948 where: short stacking energy: -131.873 Base-Backbone interact. energy: -0.043 local terms energy: -140.065635 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -45.585 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: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -508.732560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.265887 (E_RNA) where: Base-Base interactions energy: -378.398 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.285 local terms energy: -130.971939 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -582.050561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.378091 (E_RNA) where: Base-Base interactions energy: -413.518 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.000 local terms energy: -168.859552 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -49.991 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: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -580.289350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.289350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409138 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.001 local terms energy: -166.076039 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -570.068524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.068524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.215110 (E_RNA) where: Base-Base interactions energy: -411.077 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.123 local terms energy: -159.100433 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -560.927664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.927664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.245703 (E_RNA) where: Base-Base interactions energy: -398.781 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.000 local terms energy: -165.205195 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -553.947610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.179219 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.413 local terms energy: -154.780216 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.620 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: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -526.319801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.319801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.184614 (E_RNA) where: Base-Base interactions energy: -380.355 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.001 local terms energy: -146.828283 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -540.043406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.043406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.467807 (E_RNA) where: Base-Base interactions energy: -396.013 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.001 local terms energy: -144.454118 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -47.717 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: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -525.885317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.885317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.670584 (E_RNA) where: Base-Base interactions energy: -393.972 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.002 local terms energy: -132.696799 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -520.673989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.673989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.052108 (E_RNA) where: Base-Base interactions energy: -375.969 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.003 local terms energy: -145.490045 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -512.137543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.137543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.494747 (E_RNA) where: Base-Base interactions energy: -376.100 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.004 local terms energy: -136.390458 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -46.105 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: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -583.883121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.883121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.111317 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.001 local terms energy: -164.096515 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -51.157 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: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -583.180736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.180736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.246153 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.000 local terms energy: -170.002177 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -581.107438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.107438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.574709 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.001 local terms energy: -162.779222 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -51.072 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: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -564.455883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.455883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.083211 (E_RNA) where: Base-Base interactions energy: -405.553 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.005 local terms energy: -159.525420 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.210 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: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -553.294179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.294179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.775160 (E_RNA) where: Base-Base interactions energy: -405.182 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.002 local terms energy: -151.318866 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -542.521665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.521665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561257 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.001 local terms energy: -142.649644 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -50.894 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: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -538.189185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.189185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.928721 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.250 local terms energy: -139.715050 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -47.943 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: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -537.114553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.114553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.468770 (E_RNA) where: Base-Base interactions energy: -391.832 where: short stacking energy: -146.275 Base-Backbone interact. energy: -0.007 local terms energy: -145.899885 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -528.030425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.030425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.363982 (E_RNA) where: Base-Base interactions energy: -380.031 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.002 local terms energy: -148.331464 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -44.868 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: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -511.379052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.379052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.954137 (E_RNA) where: Base-Base interactions energy: -383.177 where: short stacking energy: -144.265 Base-Backbone interact. energy: -0.221 local terms energy: -128.556106 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -45.318 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: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -583.425888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.640026 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.000 local terms energy: -160.779352 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.003 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: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -586.973760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.973760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337388 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.001 local terms energy: -166.255977 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -574.158703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.554255 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.205 local terms energy: -157.560028 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.395 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: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -570.254748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.254748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432265 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.000 local terms energy: -159.363115 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -52.423 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: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -556.224465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.495845 (E_RNA) where: Base-Base interactions energy: -410.293 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.056 local terms energy: -146.435886 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -539.805980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.805980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.098439 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -151.923 Base-Backbone interact. energy: -0.282 local terms energy: -137.925256 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -49.860 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: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -535.563221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.563221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.057770 (E_RNA) where: Base-Base interactions energy: -394.725 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.177 local terms energy: -141.570550 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -529.620048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.620048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426947 (E_RNA) where: Base-Base interactions energy: -389.959 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.907 local terms energy: -139.560625 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.337 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: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -528.546542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.546542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.829785 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.042 local terms energy: -139.139912 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -537.307347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.307347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.609140 (E_RNA) where: Base-Base interactions energy: -399.260 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.000 local terms energy: -138.349056 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -50.246 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: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -584.642435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.642435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.851421 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.159 local terms energy: -165.136861 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -577.865825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.865825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.084541 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.001 local terms energy: -163.391221 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.487 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: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -572.486457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.486457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.766231 (E_RNA) where: Base-Base interactions energy: -411.226 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.239 local terms energy: -161.300860 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.573 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: 501 Temperature: 1.050000 Total energy: -558.259080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.259080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.837748 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.456 local terms energy: -151.652763 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.493 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: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -560.253457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.253457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.760871 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.001 local terms energy: -157.990263 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -50.345 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: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -540.220143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.220143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.670050 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.002 local terms energy: -145.274629 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -43.253 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: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -539.493673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.493673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.735149 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -149.112 Base-Backbone interact. energy: -0.002 local terms energy: -142.592038 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -47.964 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: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -527.885882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.885882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.713834 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.002 local terms energy: -137.267826 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -524.406307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.406307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.757700 (E_RNA) where: Base-Base interactions energy: -378.628 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.001 local terms energy: -146.128638 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -48.528 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: 501 Temperature: 1.350000 Total energy: -523.981690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.981690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.869349 (E_RNA) where: Base-Base interactions energy: -385.441 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.002 local terms energy: -139.853501 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15449778 moves confirmed later: 15680699 all moves confirmed: 31130477 percent of confirmed moves: 3.891310 current total energy: -554.821694 recalc. total energy: -554.821694 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14434642 moves confirmed later: 14632803 all moves confirmed: 29067445 percent of confirmed moves: 3.633431 current total energy: -528.392047 recalc. total energy: -528.392047 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 16537341 moves confirmed later: 16790136 all moves confirmed: 33327477 percent of confirmed moves: 4.165935 current total energy: -521.787976 recalc. total energy: -521.787976 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14678445 moves confirmed later: 14883770 all moves confirmed: 29562215 percent of confirmed moves: 3.695277 current total energy: -514.202311 recalc. total energy: -514.202311 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16364489 moves confirmed later: 16604382 all moves confirmed: 32968871 percent of confirmed moves: 4.121109 current total energy: -500.705730 recalc. total energy: -500.705730 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15594686 moves confirmed later: 15830110 all moves confirmed: 31424796 percent of confirmed moves: 3.928100 current total energy: -466.789409 recalc. total energy: -466.789409 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 18412273 moves confirmed later: 18687201 all moves confirmed: 37099474 percent of confirmed moves: 4.637434 current total energy: -502.478303 recalc. total energy: -502.478303 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14307590 moves confirmed later: 14500117 all moves confirmed: 28807707 percent of confirmed moves: 3.600963 current total energy: -457.403223 recalc. total energy: -457.403223 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 18298389 moves confirmed later: 18574801 all moves confirmed: 36873190 percent of confirmed moves: 4.609149 current total energy: -483.958993 recalc. total energy: -483.958993 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14732156 moves confirmed later: 14946076 all moves confirmed: 29678232 percent of confirmed moves: 3.709779 current total energy: -442.032665 recalc. total energy: -442.032665 out arg RESULTS//1/ID_540-9f5308e4_01 Time of doing 8000000 iterations: 6829.974 seconds